ChemFOnt: Showing chemical card for 2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid (CFc000153819)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:38:20 UTC

Chemfont ID

CFc000153819

Molecule Identification

Common Name

2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid

Definition

Based on a literature review very few articles have been published on 2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0,]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioate	Generator
2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioate	Generator

Chemical Formula

C₃₅H₂₂O₁₆

Average Molecular Weight

698.545

Monoisotopic Molecular Weight

698.090784628

IUPAC Name

2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(C(C(O)=O)C1=CC=C(O)C=C1)C(=O)C(C(O)=O)C1=CC(O)=C2OC(=O)C3=CC(=CC1=C23)C1C(=O)O\C(=C(/C(O)=O)C2=CC=C(O)C=C2)C1=O

InChI Identifier

InChI=1S/C35H22O16/c36-15-5-1-12(2-6-15)21(31(42)43)26(39)27(40)25(33(46)47)18-11-20(38)29-24-17(18)9-14(10-19(24)34(48)50-29)22-28(41)30(51-35(22)49)23(32(44)45)13-3-7-16(37)8-4-13/h1-11,21-22,25-26,36-39H,(H,42,43)(H,44,45)(H,46,47)/b30-23-

InChI Key

NYUBFGOIELQEPV-WMMMYUQOSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	2.82	ALOGPS
logP	3.85	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	279.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.29 m³·mol⁻¹	ChemAxon
Polarizability	64.05 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0173411

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid (CFc000153819)

MOL for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

3D MOL for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

3D SDF for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

3D-SDF for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

PDB for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

3D PDB for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

SMILES for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

INCHI for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

Structure for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)

3D Structure for CFc000153819 (2-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-2,4-dioxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-4-hydroxy-5-(4-hydroxyphenyl)-3-oxohexanedioic acid)