(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 304845
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c1(c(cc2c(c1)O[C@@H](CC2=O)c1ccc(cc1)O)CC=C(C)C)OC
• Canonical SMILES: COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1
• InChIKey: VOCGSQHKPZSIKB-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Bavachinin

Database IDs

• CAS Number: 19879-30-2

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.471665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.363088
• LogD (pH = 7.4): 4.359489
• Log P: 4.3631344
• Molar Refractivity: 98.034 cm^3
• Polarizability: 37.52556 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Apperance: Powder