(3S,4S,5R,6R)-4,5-bis(benzoyloxy)-6-[(benzoyloxy)methyl]-2-hydroxyoxan-3-yl benzoate

• ChemBase ID: 178244
• Molecular Formular: C34H28O10
• Molecular Mass: 596.58012
• Monoisotopic Mass: 596.1682471
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)c1ccccc1)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: OC1O[C@@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H28O10/c35-30(22-13-5-1-6-14-22)40-21-26-27(42-31(36)23-15-7-2-8-16-23)28(43-32(37)24-17-9-3-10-18-24)29(34(39)41-26)44-33(38)25-19-11-4-12-20-25/h1-20,26-29,34,39H,21H2/t26-,27-,28+,29+,34?/m1/s1
• InChIKey: FCDYAJBVISGNLC-FUDYUEBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5R,6R)-4,5-bis(benzoyloxy)-6-[(benzoyloxy)methyl]-2-hydroxyoxan-3-yl benzoate
• IUPAC Traditional name: (3S,4S,5R,6R)-4,5-bis(benzoyloxy)-6-[(benzoyloxy)methyl]-2-hydroxyoxan-3-yl benzoate
• Synonyms: D-Mannopyranose, 2,3,4,6-Tetrabenzoate; 2,3,4,6-Tetra-O-benzoyl-D-mannopyranose

Database IDs

• CAS Number: 627466-98-2
• PubChem SID: 164234154
• PubChem CID: 11146396

CALCULATED PROPERTIES

• Acid pKa: 11.317821
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 7.0486593
• LogD (pH = 7.4): 7.048608
• Log P: 7.0486603
• Molar Refractivity: 155.2114 cm^3
• Polarizability: 61.102665 Å^3
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 182-184°C

Safety Information

• Storage Condition: Refrigerator