(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one

• ChemBase ID: 2617
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: OC(O)C[C@H]1C(C)(C)[C@H](C)C(=O)C1
• Canonical SMILES: OC(C[C@@H]1CC(=O)[C@H](C1(C)C)C)O
• InChI: InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
• InChIKey: KAXFPJKKGITBPU-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one
• IUPAC Traditional name: (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one
• Synonyms: (2s,4s)-Alpha-Campholinic Acid

Database IDs

• PubChem SID: 160966066; 46506193
• PubChem CID: 5287884

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5521755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8756618
• LogD (pH = 7.4): 0.87565875
• Log P: 0.87566185
• Molar Refractivity: 49.4632 cm^3
• Polarizability: 19.750721 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -0.67
• Solubility (Water): 3.99e+01 g/l

DETAILS

DrugBank - DB02906

Drug information: experimental