[(2R,3R,4S,5S,6R)-3,4-bis(acetyloxy)-5-(benzyloxy)-6-methoxyoxan-2-yl]methyl acetate

• ChemBase ID: 173384
• Molecular Formular: C20H26O9
• Molecular Mass: 410.41504
• Monoisotopic Mass: 410.15768241
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC)OCc1ccccc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H26O9/c1-12(21)25-11-16-17(27-13(2)22)18(28-14(3)23)19(20(24-4)29-16)26-10-15-8-6-5-7-9-15/h5-9,16-20H,10-11H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1
• InChIKey: CXNXUYGQOQJMMX-SWBPCFCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S,6R)-3,4-bis(acetyloxy)-5-(benzyloxy)-6-methoxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S,6R)-3,4-bis(acetyloxy)-5-(benzyloxy)-6-methoxyoxan-2-yl]methyl acetate
• Synonyms: Methyl 2-O-(phenylmethyl)-β-D-μannopyranoside Τriacetate; Methyl 2-O-Benzyl-3,4,6-tri-O-acetyl-β-D-mannopyranoside

Database IDs

• CAS Number: 210297-58-8
• PubChem SID: 164229294
• PubChem CID: 71750226

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4015632
• LogD (pH = 7.4): 1.4015632
• Log P: 1.4015632
• Molar Refractivity: 97.4929 cm^3
• Polarizability: 39.90384 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true