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

• ChemBase ID: 304430
• Molecular Formular: C15H16O6
• Molecular Mass: 292.28394
• Monoisotopic Mass: 292.09468823
• SMILES: c12c(c(c3c(c1)O[C@@H](C3)C(C)(O)C)O)c(=O)cc(o2)CO
• Canonical SMILES: OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@H](O1)C(O)(C)C
• InChI: InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3/t12-/m0/s1
• InChIKey: FHCHSXPHLRBEBR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: (2S)-4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-5-one
• Synonyms: Norcimifugin; Angelicain

Database IDs

• CAS Number: 49624-66-0

CALCULATED PROPERTIES

• Acid pKa: 7.5391426
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1161925
• LogD (pH = 7.4): 0.8855657
• Log P: 1.120112
• Molar Refractivity: 75.4241 cm^3
• Polarizability: 28.46383 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder