(1R,2S)-2-(hydroxymethyl)-1-propylcyclohexan-1-ol

• ChemBase ID: 181853
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: [C@]1([C@H](CO)CCCC1)(O)CCC
• Canonical SMILES: CCC[C@@]1(O)CCCC[C@H]1CO
• InChI: InChI=1S/C10H20O2/c1-2-6-10(12)7-4-3-5-9(10)8-11/h9,11-12H,2-8H2,1H3/t9-,10+/m0/s1
• InChIKey: YDXUNAUIHKAGQP-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-(hydroxymethyl)-1-propylcyclohexan-1-ol
• IUPAC Traditional name: (1R,2S)-2-(hydroxymethyl)-1-propylcyclohexan-1-ol

Database IDs

• PubChem SID: 164237763
• PubChem CID: 11872174

CALCULATED PROPERTIES

• Acid pKa: 14.430202
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4982121
• LogD (pH = 7.4): 1.4982121
• Log P: 1.4982121
• Molar Refractivity: 49.3402 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds