(3aS,4R,6S,7R,7aR)-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

• ChemBase ID: 173835
• Molecular Formular: C10H18O6
• Molecular Mass: 234.24632
• Monoisotopic Mass: 234.1103383
• SMILES: O1[C@@H]([C@H]([C@@H]2[C@H]([C@@H]1CO)OC(O2)(C)C)O)OC
• Canonical SMILES: OC[C@@H]1O[C@H](OC)[C@H]([C@@H]2[C@H]1OC(O2)(C)C)O
• InChI: InChI=1S/C10H18O6/c1-10(2)15-7-5(4-11)14-9(13-3)6(12)8(7)16-10/h5-9,11-12H,4H2,1-3H3/t5-,6-,7+,8-,9+/m1/s1
• InChIKey: NZEWRADQNQAPED-ZEBDFXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4R,6S,7R,7aR)-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
• IUPAC Traditional name: (3aS,4R,6S,7R,7aR)-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• Synonyms: Methyl 3,4-O-(1-Methylethylidene)-α-D-galactopyranoside; NSC 170242; Methyl 3,4-O-Isopropylidene-α-D-galactopyranoside

Database IDs

• CAS Number: 40269-01-0
• PubChem SID: 164229745
• PubChem CID: 11053559

CALCULATED PROPERTIES

• Acid pKa: 12.355641
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.58698815
• LogD (pH = 7.4): -0.5869929
• Log P: -0.5869881
• Molar Refractivity: 52.8816 cm^3
• Polarizability: 21.878334 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid