ChemFOnt: Showing chemical card for 10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid (CFc000162535)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:52:41 UTC

Chemfont ID

CFc000162535

Molecule Identification

Common Name

10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid

Definition

SCHEMBL9311571 belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on SCHEMBL9311571.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₆

Average Molecular Weight

228.2

Monoisotopic Molecular Weight

228.063388106

IUPAC Name

10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-ene-7-carboxylic acid

Traditional Name

10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-ene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC12OC1CC1C2C(O)OC=C1C(O)=O

InChI Identifier

InChI=1S/C10H12O6/c11-3-10-6(16-10)1-4-5(8(12)13)2-15-9(14)7(4)10/h2,4,6-7,9,11,14H,1,3H2,(H,12,13)

InChI Key

DXYXQZLVYZVDSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Vinylogous ester
Hemiacetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	187 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-1.2	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.49 m³·mol⁻¹	ChemAxon
Polarizability	20.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0182127

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

88444334

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid (CFc000162535)

MOL for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

3D MOL for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

3D SDF for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

3D-SDF for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

PDB for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

3D PDB for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

SMILES for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

INCHI for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

Structure for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)

3D Structure for CFc000162535 (10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-ene-7-carboxylic acid)