[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3S)-3-[4-(acetyloxy)phenyl]-1-oxo-3,4-dihydro-1H-2-benzopyran-8-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 305238
• Molecular Formular: C31H32O14
• Molecular Mass: 628.57738
• Monoisotopic Mass: 628.1792057
• SMILES: c1cc(c2c(c1)C[C@H](OC2=O)c1ccc(cc1)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)O[C@@H](C3)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H32O14/c1-15(32)38-14-25-27(40-17(3)34)28(41-18(4)35)29(42-19(5)36)31(45-25)44-23-8-6-7-21-13-24(43-30(37)26(21)23)20-9-11-22(12-10-20)39-16(2)33/h6-12,24-25,27-29,31H,13-14H2,1-5H3/t24-,25+,27+,28-,29+,31+/m0/s1
• InChIKey: AVJCERHUOKLBBK-JFSLVGESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3S)-3-[4-(acetyloxy)phenyl]-1-oxo-3,4-dihydro-1H-2-benzopyran-8-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3S)-3-[4-(acetyloxy)phenyl]-1-oxo-3,4-dihydro-2-benzopyran-8-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: NPD; (3S)-Hydrangenol 8-O-glucoside pentaacetate

Database IDs

• CAS Number: 113270-99-8

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.4009807
• LogD (pH = 7.4): 2.4009807
• Log P: 2.4009807
• Molar Refractivity: 147.5394 cm^3
• Polarizability: 59.641747 Å^3
• Polar Surface Area: 176.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder