(3aR,4S,5R,6R,7S,7aS)-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-4,5,6,7-tetrol

• ChemBase ID: 171895
• Molecular Formular: C9H16O6
• Molecular Mass: 220.21974
• Monoisotopic Mass: 220.09468823
• SMILES: [C@H]1([C@H]([C@@H]([C@H]2[C@@H]([C@H]1O)OC(O2)(C)C)O)O)O
• Canonical SMILES: O[C@@H]1[C@@H]2OC(O[C@@H]2[C@H]([C@@H]([C@H]1O)O)O)(C)C
• InChI: InChI=1S/C9H16O6/c1-9(2)14-7-5(12)3(10)4(11)6(13)8(7)15-9/h3-8,10-13H,1-2H3/t3-,4-,5+,6+,7-,8+/m1/s1
• InChIKey: RUICEADCEITZAL-XGDQQJSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,5R,6R,7S,7aS)-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-4,5,6,7-tetrol
• IUPAC Traditional name: (3aR,4S,5R,6R,7S,7aS)-2,2-dimethyl-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
• Synonyms: 1,2-Isopropylidene D,L-myo-Inositol

Database IDs

• CAS Number: 26276-97-1
• PubChem SID: 164227805
• PubChem CID: 10976970

CALCULATED PROPERTIES

• Acid pKa: 12.452807
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.079585
• LogD (pH = 7.4): -2.079589
• Log P: -2.079585
• Molar Refractivity: 47.982 cm^3
• Polarizability: 19.934322 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Powder
• Melting Point: 179-181°C