ChemFOnt: Showing chemical card for 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone (CFc000282753)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:24 UTC

Chemfont ID

CFc000282753

Molecule Identification

Common Name

2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone

Definition

It is used as a food additive .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Hydroxyphenyl) cyclopropanecarboxylate delta lactone	Generator
2-(2-Hydroxyphenyl) cyclopropanecarboxylate δ lactone	Generator
2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid δ lactone	Generator

Chemical Formula

C₁₀H₈O₂

Average Molecular Weight

160.172

Monoisotopic Molecular Weight

160.052429498

IUPAC Name

(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one

Traditional Name

(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one

CAS Registry Number

5617-64-1

SMILES

[H][C@@]12C[C@]1([H])C1=CC=CC=C1OC2=O

InChI Identifier

InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1

InChI Key

BSNSPNHWEMGXBT-HTQZYQBOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Not Available

Direct Parent

Benzoxepines

Alternative Parents

Substituents

3,4-dihydrocoumarin
Benzoxepine
Chromane
Benzopyran
1-benzopyran
Benzenoid
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Exogenous (HMDB: HMDB0303237)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.69 g/L	ALOGPS
logP	1.73	ALOGPS
logP	1.81	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.18 m³·mol⁻¹	ChemAxon
Polarizability	16.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009610

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

71586811

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone (CFc000282753)

MOL for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

3D MOL for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

3D SDF for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

3D-SDF for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

PDB for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

3D PDB for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

SMILES for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

INCHI for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

Structure for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

3D Structure for CFc000282753 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)