[(2S,4R,5R,6R,7S)-5,6,12,14-tetrakis(acetyloxy)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-trien-4-yl]methyl acetate

• ChemBase ID: 304023
• Molecular Formular: C24H26O14
• Molecular Mass: 538.45484
• Monoisotopic Mass: 538.13225551
• SMILES: c1(c(cc2c(c1OC(=O)C)[C@H]1[C@H](OC2=O)[C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC
• Canonical SMILES: COc1c(OC(=O)C)cc2c(c1OC(=O)C)[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC2=O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H26O14/c1-9(25)32-8-16-19(34-11(3)27)22(36-13(5)29)23-21(37-16)17-14(24(30)38-23)7-15(33-10(2)26)18(31-6)20(17)35-12(4)28/h7,16,19,21-23H,8H2,1-6H3/t16-,19-,21+,22+,23+/m1/s1
• InChIKey: NCBOXCFFSWALMZ-XTNBEGJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R,6R,7S)-5,6,12,14-tetrakis(acetyloxy)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-trien-4-yl]methyl acetate
• IUPAC Traditional name: [(2S,4R,5R,6R,7S)-5,6,12,14-tetrakis(acetyloxy)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-trien-4-yl]methyl acetate
• Synonyms: Bergenin pentaacetate

Database IDs

• CAS Number: 14531-47-6

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.08179414
• LogD (pH = 7.4): -0.08179414
• Log P: -0.08179414
• Molar Refractivity: 119.1228 cm^3
• Polarizability: 48.363216 Å^3
• Polar Surface Area: 176.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.