(2S,3S)-3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 306189
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)O)O)[C@@H]([C@H](O2)C(C)(C)O)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)O[C@@H]([C@H]1O)C(O)(C)C
• InChI: InChI=1S/C20H18O7/c1-20(2,25)19-18(24)15-13(27-19)7-12-14(17(15)23)16(22)11(8-26-12)9-3-5-10(21)6-4-9/h3-8,18-19,21,23-25H,1-2H3/t18-,19-/m0/s1
• InChIKey: DMNFLFWDOVOSQV-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: (2S,3S)-3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-5-one
• Synonyms: (+/-)-1"-Hydroxyerythrinin C; 1"-Hydroxyerythrinin C

Database IDs

• CAS Number: 913690-46-7

CALCULATED PROPERTIES

• Acid pKa: 7.663593
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.4075305
• LogD (pH = 7.4): 2.2196198
• Log P: 2.4104755
• Molar Refractivity: 95.7018 cm^3
• Polarizability: 36.927483 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: 0