[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(acetyloxy)-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl]phenoxy]oxan-2-yl]methyl benzoate

• ChemBase ID: 304998
• Molecular Formular: C35H36O16
• Molecular Mass: 712.65074
• Monoisotopic Mass: 712.20033507
• SMILES: c1cc(c(cc1OC(=O)C)COC(=O)C1(C=CCCC1=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)c1ccccc1
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)c1ccccc1)Oc1ccc(cc1COC(=O)C1(O)C=CCCC1=O)OC(=O)C
• InChI: InChI=1S/C35H36O16/c1-19(36)46-25-13-14-26(24(16-25)17-45-34(42)35(43)15-9-8-12-28(35)40)50-33-31(49-22(4)39)30(48-21(3)38)29(47-20(2)37)27(51-33)18-44-32(41)23-10-6-5-7-11-23/h5-7,9-11,13-16,27,29-31,33,43H,8,12,17-18H2,1-4H3/t27-,29-,30+,31-,33-,35?/m1/s1
• InChIKey: CGFIXUDWIFPBHL-RYXJXGAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(acetyloxy)-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl]phenoxy]oxan-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(acetyloxy)-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl]phenoxy]oxan-2-yl]methyl benzoate
• Synonyms: BBP01364

CALCULATED PROPERTIES

• Acid pKa: 10.323319
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 2.9940982
• LogD (pH = 7.4): 2.9935873
• Log P: 2.9941046
• Molar Refractivity: 168.8176 cm^3
• Polarizability: 67.50476 Å^3
• Polar Surface Area: 213.56 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder