chempirical

Equol

C15H14O3CAS 531-95-3242.27 g/mol

Open in Covalent MOL file
HOOOH
EtherPhenol

Properties

Molecular formula
C15H14O3
Molar mass
242.27 g/mol
Exact mass
242.0943 Da
Melting point
189.5 °C
logP
2.82Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
531-95-3
SMILES
Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1
InChIKey
ADFCQWZHKCXPAJ-GFCCVEGCSA-N
InChI
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all
  • 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3S)-
  • 4′,7-Isoflavandiol
  • 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (S)-
  • (3S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol
  • 4′,7-Dihydroxyisoflavan
  • (S)-(-)-4′,7-Isoflavandiol
  • Equol, (-)-
  • (-)-Equol
  • (-)-(S)-Equol
  • (S)-Equol
  • (3S)-Equol
  • SE 5OH
  • S-Equol
  • AUS 131
  • (S)-(-)-Equol
  • (3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
  • (S)-3-(4-Hydroxyphenyl)chroman-7-ol

Work with Equol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol94105-90-5100 % similar 4-Cyclohexylphenol1131-60-841 % similar Sesamol533-31-341 % similar 4-(trans-4-Propylcyclohexyl)phenol81936-33-638 % similar Liquiritigenin578-86-938 % similar Glabridin59870-68-737 % similar 4-(trans-4-Butylcyclohexyl)phenol88581-00-436 % similar (-)-Maackiain2035-15-636 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Mexenone1641-17-4 2-(Benzyloxy)phenylacetic acid22047-88-7 4-(Benzyloxy)-3-methoxybenzaldehyde2426-87-1 Fenoprofen31879-05-7 4-Methoxyresveratrol33626-08-3 Bis(phenylmethyl) carbonate3459-92-5 Pinostilbene42438-89-1 β-Lapachone4707-32-8

Elsewhere

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