ChemFOnt: Showing chemical card for (S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid (CFc000229549)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:21 UTC

Chemfont ID

CFc000229549

Molecule Identification

Common Name

(S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid

Definition

(S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid, also known as 6,7,8,9-tetrahydro-5-(H)-benzocycloheptene-5-ol-4-ylideneacetic acid or NCS 382, belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. Based on a literature review very few articles have been published on (S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S,e)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetate	Generator
6,7,8,9-Tetrahydro-5-(H)-benzocycloheptene-5-ol-4-ylideneacetic acid	MeSH
NCS 382	MeSH

Chemical Formula

C₁₃H₁₄O₃

Average Molecular Weight

218.252

Monoisotopic Molecular Weight

218.094294311

IUPAC Name

2-{5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylidene}acetic acid

Traditional Name

{5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene}acetic acid

CAS Registry Number

Not Available

SMILES

OC1C2=CC=CC=C2CCCC1=CC(O)=O

InChI Identifier

InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)

InChI Key

UADPGHINQMWEAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Not Available

Sub Class

Not Available

Direct Parent

Benzenoids

Alternative Parents

Substituents

Benzenoid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	1.98	ALOGPS
logP	2.16	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	61.14 m³·mol⁻¹	ChemAxon
Polarizability	22.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250015

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

116153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131414

PDB ID

Not Available

ChEBI ID

91816

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid (CFc000229549)

MOL for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

3D MOL for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

3D SDF for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

3D-SDF for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

PDB for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

3D PDB for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

SMILES for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

INCHI for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

Structure for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)

3D Structure for CFc000229549 ((S,E)-2-(5-Hydroxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-ylidene)acetic acid)