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

• ChemBase ID: 304470
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)O)c1ccc(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1Oc2cc(OC)cc(c2C(=O)[C@@H]1O)OC
• InChI: InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,17-18,20H,1-3H3/t17-,18+/m0/s1
• InChIKey: WXOQEHYPPLFAFZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 3-Hydroxy-5,7,4'-trimethoxyflavanone; 5,7,4'-Tri-O-methylaromadendrin

Database IDs

• CAS Number: 76792-94-4

CALCULATED PROPERTIES

• Acid pKa: 12.166579
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9076316
• LogD (pH = 7.4): 1.9076244
• Log P: 1.9076318
• Molar Refractivity: 86.0749 cm^3
• Polarizability: 33.650555 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder