[(2S,3S)-3-[4-(acetyloxy)-3,5-dimethoxyphenyl]-7-oxo-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-2-yl]methyl acetate

• ChemBase ID: 304337
• Molecular Formular: C24H22O10
• Molecular Mass: 470.42548
• Monoisotopic Mass: 470.1212969
• SMILES: c12c(cc3c(c1)ccc(=O)o3)O[C@H]([C@@H](O2)COC(=O)C)c1cc(c(c(c1)OC)OC(=O)C)OC
• Canonical SMILES: COc1cc(cc(c1OC(=O)C)OC)[C@@H]1Oc2cc3oc(=O)ccc3cc2O[C@H]1COC(=O)C
• InChI: InChI=1S/C24H22O10/c1-12(25)30-11-21-23(15-8-19(28-3)24(31-13(2)26)20(9-15)29-4)34-18-10-16-14(7-17(18)32-21)5-6-22(27)33-16/h5-10,21,23H,11H2,1-4H3/t21-,23-/m0/s1
• InChIKey: HAIQTZKPIWOLBG-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S)-3-[4-(acetyloxy)-3,5-dimethoxyphenyl]-7-oxo-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3S)-3-[4-(acetyloxy)-3,5-dimethoxyphenyl]-7-oxo-2H,3H-[1,4]dioxino[2,3-g]chromen-2-yl]methyl acetate
• Synonyms: Moluccanin diacetate

Database IDs

• CAS Number: 121700-27-4

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1834412
• LogD (pH = 7.4): 2.1834412
• Log P: 2.1834412
• Molar Refractivity: 115.9616 cm^3
• Polarizability: 45.494423 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder