(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

• ChemBase ID: 305318
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc(c2)O
• InChI: InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1
• InChIKey: XRVFNNUXNVWYTI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
• IUPAC Traditional name: (-)-vestitol
• Synonyms: 2',7-Dihydroxy-4'-methoxyisoflavan; Vestitol

Database IDs

• CAS Number: 35878-41-2

CALCULATED PROPERTIES

• Acid pKa: 9.480129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0339615
• LogD (pH = 7.4): 3.0304244
• Log P: 3.0340066
• Molar Refractivity: 75.4234 cm^3
• Polarizability: 28.966768 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5