ChemFOnt: Showing chemical card for 2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid (CFc000153821)

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

CFc000153821

Molecule Identification

Common Name

2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetate	Generator

Chemical Formula

C₃₅H₂₂O₁₅

Average Molecular Weight

682.546

Monoisotopic Molecular Weight

682.095870008

IUPAC Name

2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid

Traditional Name

[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl](4-hydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(C1OC(=O)C(C1=O)C1=CC2=C3C(OC(=O)C3=C1)=C(O)C=C2C1C(=O)OC(C(C(O)=O)C2=CC=C(O)C=C2)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H22O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,21-23,25,29-30,36-38H,(H,41,42)(H,43,44)

InChI Key

PEDGZTMAPXUDLC-UHFFFAOYSA-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	0.048 g/L	ALOGPS
logP	3.53	ALOGPS
logP	4.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	248.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.31 m³·mol⁻¹	ChemAxon
Polarizability	64.69 Å³	ChemAxon
Number of Rings	7	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

HMDB0173413

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-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid (CFc000153821)

MOL for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

3D MOL for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

3D SDF for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

3D-SDF for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

PDB for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

3D PDB for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

SMILES for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

INCHI for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

Structure for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)

3D Structure for CFc000153821 (2-[4-(9-{5-[carboxy(4-hydroxyphenyl)methyl]-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-6-yl)-3,5-dioxooxolan-2-yl]-2-(4-hydroxyphenyl)acetic acid)