(2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305872
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: c1(c(c(c2c(c1OC)O[C@@H](CC2=O)c1ccccc1)OC)O)OC
• Canonical SMILES: COc1c2O[C@@H](CC(=O)c2c(c(c1OC)O)OC)c1ccccc1
• InChI: InChI=1S/C18H18O6/c1-21-15-13-11(19)9-12(10-7-5-4-6-8-10)24-16(13)18(23-3)17(22-2)14(15)20/h4-8,12,20H,9H2,1-3H3/t12-/m0/s1
• InChIKey: CSVYPJWNGKLMJM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Isopedicin

Database IDs

• CAS Number: 4431-42-9

CALCULATED PROPERTIES

• Acid pKa: 9.3557
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3191648
• LogD (pH = 7.4): 2.3144784
• Log P: 2.3192248
• Molar Refractivity: 86.7176 cm^3
• Polarizability: 33.64467 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder