(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxypropanoate

• ChemBase ID: 183597
• Molecular Formular: C13H24O3
• Molecular Mass: 228.32786
• Monoisotopic Mass: 228.17254463
• SMILES: [C@H]1(OC(=O)C(O)C)[C@@H](CC[C@H](C1)C)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(O)C)C(C)C
• InChI: InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10?,11+,12-/m1/s1
• InChIKey: UJNOLBSYLSYIBM-SGUBAKSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxypropanoate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-hydroxypropanoate

Database IDs

• PubChem SID: 164239507
• PubChem CID: 62151

CALCULATED PROPERTIES

• Acid pKa: 12.998141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8569148
• LogD (pH = 7.4): 2.8569136
• Log P: 2.8569148
• Molar Refractivity: 62.7929 cm^3
• Polarizability: 25.33173 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds