(3aR,4S,5R,6R,7S,7aR)-hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol

• ChemBase ID: 92284
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: O1C2(O[C@H]3[C@H]1[C@H]([C@H](O)[C@H]([C@@H]3O)O)O)CCCCC2
• Canonical SMILES: O[C@@H]1[C@H]2OC3(O[C@@H]2[C@H]([C@@H]([C@H]1O)O)O)CCCCC3
• InChI: InChI=1S/C12H20O6/c13-6-7(14)9(16)11-10(8(6)15)17-12(18-11)4-2-1-3-5-12/h6-11,13-16H,1-5H2/t6-,7-,8+,9+,10-,11-/m1/s1
• InChIKey: SOONKKMMJCQOLI-VFZPANTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,5R,6R,7S,7aR)-hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
• IUPAC Traditional name: (3aR,4S,5R,6R,7S,7aR)-hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
• Synonyms: (3aR,4S,5R,6R,7S,7aS)-Hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol; 1,2-O-Cyclohexylidene-myo-inositol

Database IDs

• CAS Number: 6763-47-9
• MDL Number: MFCD00154083
• PubChem SID: 162078982
• PubChem CID: 71299589

CALCULATED PROPERTIES

• Acid pKa: 12.4527855
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.82499605
• LogD (pH = 7.4): -0.82499987
• Log P: -0.824996
• Molar Refractivity: 59.7184 cm^3
• Polarizability: 24.675844 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178°C

Safety Information

• Storage Warning: Irritant