(4aS,6R,7R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate

• ChemBase ID: 159138
• Molecular Formular: C11H18O6
• Molecular Mass: 246.25702
• Monoisotopic Mass: 246.1103383
• SMILES: [C@@H]12[C@@H]([C@H](O[C@@H]1COC(O2)(C)C)CO)OC(=O)C
• Canonical SMILES: OC[C@H]1O[C@H]2[C@@H]([C@@H]1OC(=O)C)OC(OC2)(C)C
• InChI: InChI=1S/C11H18O6/c1-6(13)15-9-7(4-12)16-8-5-14-11(2,3)17-10(8)9/h7-10,12H,4-5H2,1-3H3/t7-,8+,9-,10-/m1/s1
• InChIKey: NEFAUDCBPZTAJS-UTINFBMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6R,7R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate
• IUPAC Traditional name: (4aS,6R,7R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl acetate
• Synonyms: 2,5-Anhydro-1,3-O-(1-methylethylidene)-D-glucitol 4-Acetate; 4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-D-glucitol

Database IDs

• CAS Number: 70128-28-8
• PubChem SID: 162253273
• PubChem CID: 71312821

CALCULATED PROPERTIES

• Acid pKa: 14.586604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42476526
• LogD (pH = 7.4): -0.4247653
• Log P: -0.42476526
• Molar Refractivity: 56.252 cm^3
• Polarizability: 23.160646 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Syrup