(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306074
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(c(c(c2c(c1C)O[C@@H](CC2=O)c1ccc(cc1)O)O)C)OC
• Canonical SMILES: COc1c(C)c2O[C@@H](CC(=O)c2c(c1C)O)c1ccc(cc1)O
• InChI: InChI=1S/C18H18O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-7,14,19,21H,8H2,1-3H3/t14-/m0/s1
• InChIKey: VWWMSFMNICMFQB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,4'-Dihydroxy-7-methoxy-6,8-dimethylflavanone; Angophorol

Database IDs

• CAS Number: 133442-54-3

CALCULATED PROPERTIES

• Acid pKa: 9.210769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.007761
• LogD (pH = 7.4): 4.0011992
• Log P: 4.007845
• Molar Refractivity: 85.8545 cm^3
• Polarizability: 32.718334 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder