(2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one

• ChemBase ID: 304329
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: c12c(cc3c(c1)ccc(=O)o3)O[C@H]([C@@H](O2)CO)c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: OC[C@@H]1Oc2cc3ccc(=O)oc3cc2O[C@H]1c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-13-5-10-3-4-18(22)27-12(10)8-14(13)28-20/h3-8,17,20-21,23H,9H2,1-2H3/t17-,20-/m0/s1
• InChIKey: GBLZBLJGCQTQMB-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one
• IUPAC Traditional name: (2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H,3H-[1,4]dioxino[2,3-g]chromen-7-one
• Synonyms: Moluccanin

Database IDs

• CAS Number: 121700-26-3

CALCULATED PROPERTIES

• Acid pKa: 9.300183
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8314213
• LogD (pH = 7.4): 1.8260982
• Log P: 1.8314896
• Molar Refractivity: 97.6586 cm^3
• Polarizability: 37.792835 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder