(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

• ChemBase ID: 797039
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: [C@@H]1(COc2cc(ccc2C1)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O
• 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
• InChIKey: ADFCQWZHKCXPAJ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
• IUPAC Traditional name: (-)-equol
• Synonyms: (S)-3-(4-Hydroxyphenyl)chroMan-7-ol

Database IDs

• CAS Number: 531-95-3

CALCULATED PROPERTIES

• Acid pKa: 9.632071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.191646
• LogD (pH = 7.4): 3.1891518
• Log P: 3.1916778
• Molar Refractivity: 68.9602 cm^3
• Polarizability: 26.442783 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%