5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305252
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(cc(c2c(c1O)OCC(C2=O)Cc1ccc(cc1)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1O)OCC(C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H16O6/c1-22-13-7-12(19)14-15(20)10(8-23-17(14)16(13)21)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3
• InChIKey: QALFGMCBICJHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-O-Demethyl-7-O-methyl-3,9-dihydropunctatin

Database IDs

• CAS Number: 93078-83-2

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0143738
• LogD (pH = 7.4): 3.0002594
• Log P: 3.0145555
• Molar Refractivity: 82.7407 cm^3
• Polarizability: 31.673655 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.87502

PROPERTIES

Physical Property

• Apperance: Yellow powder