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

• ChemBase ID: 178240
• Molecular Formular: C34H28O10
• Molecular Mass: 596.58012
• Monoisotopic Mass: 596.1682471
• SMILES: [C@H]1([C@@H](C(C(OC1COC(=O)c1ccccc1)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: OC1OC(COC(=O)c2ccccc2)[C@@H]([C@@H](C1OC(=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?/m0/s1
• InChIKey: FCDYAJBVISGNLC-XFSQVLNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 627466-84-6
• PubChem SID: 164234150
• PubChem CID: 71752403

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: Chloroform; Dichloromethane; DMF
• Apperance: Pale Yellow Foam