(5S)-5-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2,5-dihydrofuran-2-one

• ChemBase ID: 185689
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: [C@@H]1([C@@H](CC[C@H](C1)C)C(C)C)O[C@H]1OC(=O)C=C1
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@@H]1C=CC(=O)O1)C(C)C
• InChI: InChI=1S/C14H22O3/c1-9(2)11-5-4-10(3)8-12(11)16-14-7-6-13(15)17-14/h6-7,9-12,14H,4-5,8H2,1-3H3/t10-,11+,12-,14+/m1/s1
• InChIKey: URWJVUPZIGIVFZ-CZXHOFHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2,5-dihydrofuran-2-one
• IUPAC Traditional name: (5S)-5-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-5H-furan-2-one

Database IDs

• PubChem SID: 164241599
• PubChem CID: 7077167

CALCULATED PROPERTIES

• Acid pKa: 7.589399
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.994849
• LogD (pH = 7.4): 3.7818878
• Log P: 3.9983683
• Molar Refractivity: 66.2125 cm^3
• Polarizability: 26.274624 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds