(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl acetate

• ChemBase ID: 136958
• Molecular Formular: C11H18O7
• Molecular Mass: 262.25642
• Monoisotopic Mass: 262.10525292
• SMILES: CC(=O)O[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](CO)O)OC(O2)(C)C
• Canonical SMILES: OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1OC(=O)C)OC(O2)(C)C)O
• InChI: InChI=1S/C11H18O7/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h6-10,12,14H,4H2,1-3H3/t6-,7-,8+,9-,10-/m1/s1
• InChIKey: MWHWTXULRQTAPZ-HOTMZDKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl acetate
• IUPAC Traditional name: (3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate
• Synonyms: 3-O-Acetyl-1,2-O-isopropylidene-α-D-glucofuranose; 3-O-乙酰基-1,2-O-异亚丙基-α-D-呋喃(型)葡萄糖

Database IDs

• CAS Number: 24807-96-3
• MDL Number: MFCD00074969
• PubChem SID: 162231225
• PubChem CID: 10999849

CALCULATED PROPERTIES

• Molar Refractivity: 57.2819 cm^3
• Polarizability: 23.856537 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.315921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7889892
• LogD (pH = 7.4): -0.7889897
• Log P: -0.7889892

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H18O7