(6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one

• ChemBase ID: 171922
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: [C@H]1([C@@H]2C(C(=O)O1)OC(O2)(C)C)CO
• Canonical SMILES: OC[C@H]1OC(=O)C2[C@@H]1OC(O2)(C)C
• InChI: InChI=1S/C8H12O5/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3/t4-,5-,6?/m1/s1
• InChIKey: NHHKFJCWLPPNCN-QYRBDRAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one
• IUPAC Traditional name: (6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• Synonyms: 2,3-Isopropylidene-D-ribonolactone

Database IDs

• CAS Number: 30725-00-9
• PubChem SID: 164227832
• PubChem CID: 16212393

CALCULATED PROPERTIES

• Acid pKa: 14.5634775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41251364
• LogD (pH = 7.4): -0.41251364
• Log P: -0.4125136
• Molar Refractivity: 41.0233 cm^3
• Polarizability: 16.957924 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 130-131°C

Safety Information

• Storage Condition: Refrigerator