[(3aS,4R,6R,7R,7aS)-7-(acetyloxy)-4-methoxy-2-oxo-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate

• ChemBase ID: 173534
• Molecular Formular: C12H16O9
• Molecular Mass: 304.25004
• Monoisotopic Mass: 304.07943209
• SMILES: [C@@H]1([C@H]2[C@@H]([C@@H](O[C@H]1COC(=O)C)OC)OC(=O)O2)OC(=O)C
• Canonical SMILES: CO[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@H]2[C@@H]1OC(=O)O2)OC(=O)C
• InChI: InChI=1S/C12H16O9/c1-5(13)17-4-7-8(18-6(2)14)9-10(11(16-3)19-7)21-12(15)20-9/h7-11H,4H2,1-3H3/t7-,8-,9+,10+,11-/m1/s1
• InChIKey: BDAQERIDXOJYBR-SAVGLBRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,4R,6R,7R,7aS)-7-(acetyloxy)-4-methoxy-2-oxo-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
• IUPAC Traditional name: [(3aS,4R,6R,7R,7aS)-7-(acetyloxy)-4-methoxy-2-oxo-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
• Synonyms: Methyl 4,6-Di-O-acetyl-β-D-mannopyranoside 2,3-carbonate

Database IDs

• CAS Number: 53958-22-8
• PubChem SID: 164229444
• PubChem CID: 71750288

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.17183173
• LogD (pH = 7.4): 0.17183173
• Log P: 0.17183173
• Molar Refractivity: 61.4914 cm^3
• Polarizability: 26.150124 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true