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

• ChemBase ID: 306076
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)O)O)[C@@H]([C@H](O2)C(C)(C)O)OC
• Canonical SMILES: CO[C@H]1c2c(O[C@@H]1C(O)(C)C)cc1c(c2O)c(=O)c(co1)c1ccc(cc1)O
• InChI: InChI=1S/C21H20O7/c1-21(2,25)20-19(26-3)16-14(28-20)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3/t19-,20-/m0/s1
• InChIKey: RAFBVESTDOVORR-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 221002-11-5

CALCULATED PROPERTIES

• Acid pKa: 6.880209
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.0360243
• LogD (pH = 7.4): 2.4225285
• Log P: 3.053602
• Molar Refractivity: 100.453 cm^3
• Polarizability: 38.829594 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: 0