6-methoxycyclohexane-1,2,3,4,5-pentol

• ChemBase ID: 128727
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: COC1C(C(C(C(C1O)O)O)O)O
• Canonical SMILES: COC1C(O)C(O)C(C(C1O)O)O
• InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3
• InChIKey: DSCFFEYYQKSRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxycyclohexane-1,2,3,4,5-pentol
• IUPAC Traditional name: pinitol
• Synonyms: Quebrachitol; L-Quebrachitol; (-)-Quebrachitol; 2-O-methyl-l-inositol; 2-0-methyl-chiro-inositol; Quebrachitol; 4-O-Methyl-myo-inositol; Ononitol

Database IDs

• CAS Number: 642-38-6
• PubChem SID: 162223033
• PubChem CID: 230881; 151108
• CHEBI ID: 18266
• CHEMBL: 501109
• Chemspider ID: 10254652; 21864849
• Wikipedia Title: Ononitol; Quebrachitol

CALCULATED PROPERTIES

• Acid pKa: 12.360891
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.138883
• LogD (pH = 7.4): -3.138888
• Log P: -3.138883
• Molar Refractivity: 40.5262 cm^3
• Polarizability: 16.951847 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in DMSO, dimethyl formamide, or water
• Apperance: White to off-white powder
• Melting Point: 190 - 198 °C