(2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H,5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 304479
• Molecular Formular: C16H18O6
• Molecular Mass: 306.31052
• Monoisotopic Mass: 306.1103383
• SMILES: c12c(c(c3c(c1)O[C@@H](C3)C(C)(O)C)OC)c(=O)cc(o2)CO
• Canonical SMILES: COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C
• InChI: InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
• InChIKey: ATDBDSBKYKMRGZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H,5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: cimifugin
• Synonyms: Cimifugin

Database IDs

• CAS Number: 37921-38-3

CALCULATED PROPERTIES

• Acid pKa: 13.500324
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.616006
• LogD (pH = 7.4): 0.6160057
• Log P: 0.616006
• Molar Refractivity: 79.9064 cm^3
• Polarizability: 30.359901 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder