(1R,2S,3R,4S,5R,6R)-3-(benzoyloxy)-6-(butanoyloxy)-2,4,5-trihydroxycyclohexyl benzoate

• ChemBase ID: 152340
• Molecular Formular: C24H26O9
• Molecular Mass: 458.45784
• Monoisotopic Mass: 458.15768241
• SMILES: CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC(=O)c1ccccc1)O)OC(=O)c1ccccc1)O)O
• Canonical SMILES: CCCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]([C@H]([C@H]1O)O)OC(=O)c1ccccc1
• InChI: InChI=1S/C24H26O9/c1-2-9-16(25)31-21-18(27)17(26)20(32-23(29)14-10-5-3-6-11-14)19(28)22(21)33-24(30)15-12-7-4-8-13-15/h3-8,10-13,17-22,26-28H,2,9H2,1H3/t17-,18+,19-,20+,21+,22+/m0/s1
• InChIKey: KTYAOQKEMRXFIY-NXOOKBFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S,5R,6R)-3-(benzoyloxy)-6-(butanoyloxy)-2,4,5-trihydroxycyclohexyl benzoate
• IUPAC Traditional name: (1R,2S,3R,4S,5R,6R)-3-(benzoyloxy)-6-(butanoyloxy)-2,4,5-trihydroxycyclohexyl benzoate
• Synonyms: 1D-1-O-Butyryl-4,6-O-dibenzoyl-myo-inositol; 1D-1-O-丁酰-4,6-O-二苯甲酰-myo－纤维醇

Database IDs

• CAS Number: 153265-90-8
• MDL Number: MFCD03095518
• Beilstein Number: 6620437
• PubChem SID: 24852476; 162246485
• PubChem CID: 11005001

CALCULATED PROPERTIES

• Acid pKa: 12.53829
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7948198
• LogD (pH = 7.4): 2.7948167
• Log P: 2.79482
• Molar Refractivity: 113.7984 cm^3
• Polarizability: 45.495617 Å^3
• Polar Surface Area: 139.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C24H26O9