[(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

• ChemBase ID: 168613
• Molecular Formular: C14H20O9
• Molecular Mass: 332.3032
• Monoisotopic Mass: 332.11073222
• SMILES: O1[C@@H]2[C@H]([C@H]([C@@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(O2)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H]2OC(O[C@H]2[C@H]([C@@H]1OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C14H20O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h9-14H,5H2,1-4H3/t9?,10-,11-,12+,13+,14-/m1/s1
• InChIKey: NBWFYJVPTWVPKZ-OUPQFMHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• IUPAC Traditional name: [(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• Synonyms: 1,2-O-Ethylidene-β-D-mannopyranose Triacetate; 1,2-O-Ethylidene-β-D-mannopyranoside Triacetate

Database IDs

• CAS Number: 630102-81-7
• PubChem SID: 162262745
• PubChem CID: 11313557

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.1548011
• LogD (pH = 7.4): -0.1548011
• Log P: -0.1548011
• Molar Refractivity: 70.5631 cm^3
• Polarizability: 29.759695 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid