(1R,4S)-6-methoxycyclohexane-1,2,3,4,5-pentol

• ChemBase ID: 180821
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: [C@@H]1(C(C([C@H](C(C1O)OC)O)O)O)O
• Canonical SMILES: COC1C(O)[C@@H](O)C(C([C@H]1O)O)O
• InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4?,5?,6+,7?/m0/s1
• InChIKey: DSCFFEYYQKSRSV-LNEVVHJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-6-methoxycyclohexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (1R,4S)-6-methoxycyclohexane-1,2,3,4,5-pentol

Database IDs

• PubChem SID: 164236731
• PubChem CID: 16395057

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

Product Information

• Classification: Rare Genuine Natural Compounds