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

• ChemBase ID: 178896
• Molecular Formular: C27H23IO7
• Molecular Mass: 586.37179
• Monoisotopic Mass: 586.04885108
• SMILES: C1([C@@H]([C@H](C([C@@H](O1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)I)C
• Canonical SMILES: CC1O[C@@H](OC(=O)c2ccccc2)C([C@@H]([C@H]1I)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C27H23IO7/c1-17-21(28)22(33-24(29)18-11-5-2-6-12-18)23(34-25(30)19-13-7-3-8-14-19)27(32-17)35-26(31)20-15-9-4-10-16-20/h2-17,21-23,27H,1H3/t17?,21-,22-,23?,27-/m0/s1
• InChIKey: UVBWMMOQMFEMPI-HPLGJHTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S)-2,3-bis(benzoyloxy)-5-iodo-6-methyloxan-4-yl benzoate
• IUPAC Traditional name: (2S,4R,5S)-2,3-bis(benzoyloxy)-5-iodo-6-methyloxan-4-yl benzoate
• Synonyms: 4,6-Dideoxy-4-iodo-α-L-glucopyranose Tribenzoate; 1,2,3-Tri-O-benzoyl-4,6-dideoxy-4-iodo-α-L-glucopyranose

Database IDs

• CAS Number: 132867-78-8
• PubChem SID: 164234806
• PubChem CID: 71752677

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.274553
• LogD (pH = 7.4): 7.274553
• Log P: 7.274553
• Molar Refractivity: 135.3103 cm^3
• Polarizability: 53.243042 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Needles
• Melting Point: 138°C

Safety Information

• Storage Warning: Store in Freezer