(2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol

• ChemBase ID: 306058
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2)O)c1cc(c(cc1)OC)O)OC)OC
• Canonical SMILES: COc1cc2O[C@H](c3ccc(c(c3)O)OC)[C@H](Cc2c(c1)OC)O
• InChI: InChI=1S/C18H20O6/c1-21-11-7-16(23-3)12-9-14(20)18(24-17(12)8-11)10-4-5-15(22-2)13(19)6-10/h4-8,14,18-20H,9H2,1-3H3/t14-,18+/m0/s1
• InChIKey: WCBCDLSKTYUDDL-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
• IUPAC Traditional name: (2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
• Synonyms: 5,7,4'-Tri-O-methylcatechin

Database IDs

• CAS Number: 105330-59-4

CALCULATED PROPERTIES

• Acid pKa: 9.786657
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2327669
• LogD (pH = 7.4): 2.231022
• Log P: 2.2327893
• Molar Refractivity: 87.4466 cm^3
• Polarizability: 34.12234 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder