(3S,4R,5R,6S)-4,5-bis(benzoyloxy)-2-bromo-6-methyloxan-3-yl benzoate

• ChemBase ID: 162920
• Molecular Formular: C27H23BrO7
• Molecular Mass: 539.37132
• Monoisotopic Mass: 538.06271508
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H](C(O1)Br)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
• Canonical SMILES: C[C@@H]1OC(Br)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C27H23BrO7/c1-17-21(33-25(29)18-11-5-2-6-12-18)22(34-26(30)19-13-7-3-8-14-19)23(24(28)32-17)35-27(31)20-15-9-4-10-16-20/h2-17,21-24H,1H3/t17-,21+,22+,23-,24?/m0/s1
• InChIKey: ZNQXFYBHGDPZCZ-QTDWSHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R,6S)-4,5-bis(benzoyloxy)-2-bromo-6-methyloxan-3-yl benzoate
• IUPAC Traditional name: (3S,4R,5R,6S)-4,5-bis(benzoyloxy)-2-bromo-6-methyloxan-3-yl benzoate
• Synonyms: 6-Deoxy-L-galactopyranosyl Bromide Tribenzoate; Bromo 2,3,4-Tri-O-benzoyl-L-fucopyranose

Database IDs

• CAS Number: 855662-12-3
• PubChem SID: 162257055
• PubChem CID: 71314250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.629334
• LogD (pH = 7.4): 6.629334
• Log P: 6.629334
• Molar Refractivity: 130.1999 cm^3
• Polarizability: 50.997692 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid