(3aS,6S,7S)-5-(hydroxymethyl)-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol

• ChemBase ID: 168612
• Molecular Formular: C8H14O6
• Molecular Mass: 206.19316
• Monoisotopic Mass: 206.07903817
• SMILES: [C@@H]1([C@@H](C2[C@@H](OC1CO)OC(O2)C)O)O
• Canonical SMILES: OCC1O[C@H]2OC(OC2[C@H]([C@@H]1O)O)C
• InChI: InChI=1S/C8H14O6/c1-3-12-7-6(11)5(10)4(2-9)14-8(7)13-3/h3-11H,2H2,1H3/t3?,4?,5-,6+,7?,8-/m1/s1
• InChIKey: GXGDQLJREOZCHI-FVDYTYSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6S,7S)-5-(hydroxymethyl)-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
• IUPAC Traditional name: (3aS,6S,7S)-5-(hydroxymethyl)-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
• Synonyms: 1,2-O-Ethylidene β-D-Mannopyranoside; 1,2-O-Ethylidene (R,S)-β-D-Mannopyranoside

Database IDs

• CAS Number: 230953-16-9
• PubChem SID: 162262744
• PubChem CID: 46781554

CALCULATED PROPERTIES

• Acid pKa: 12.706041
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4781773
• LogD (pH = 7.4): -1.4781795
• Log P: -1.4781773
• Molar Refractivity: 43.1086 cm^3
• Polarizability: 18.193724 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Crystalline Solid
• Melting Point: 115-117°C