2-[(4S)-2,2-bis[5-methyl-2-(propan-2-yl)cyclohexyl]-1,3-dioxolan-4-yl]ethan-1-ol

• ChemBase ID: 293733
• Molecular Formular: C25H46O3
• Molecular Mass: 394.63094
• Monoisotopic Mass: 394.34469533
• SMILES: CC1CCC(C(C)C)C(C2(C3C(C(C)C)CCC(C)C3)OC[C@H](CCO)O2)C1
• Canonical SMILES: OCC[C@H]1COC(O1)(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C
• InChI: InChI=1S/C25H46O3/c1-16(2)21-9-7-18(5)13-23(21)25(27-15-20(28-25)11-12-26)24-14-19(6)8-10-22(24)17(3)4/h16-24,26H,7-15H2,1-6H3/t18?,19?,20-,21?,22?,23?,24?,25?/m0/s1
• InChIKey: LMHCQSYOFZFRMI-AGZQWMCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-2,2-bis[5-methyl-2-(propan-2-yl)cyclohexyl]-1,3-dioxolan-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(4S)-2,2-bis(2-isopropyl-5-methylcyclohexyl)-1,3-dioxolan-4-yl]ethanol
• Synonyms: (4S)-(+)-4-(2-Hydroxyethyl)-2,2-dimenthyl-1,3-dioxolane

Database IDs

• CAS Number: 32233-43-5
• PubChem SID: 180679264
• PubChem CID: 45789876

CALCULATED PROPERTIES

• Acid pKa: 15.885839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5069757
• LogD (pH = 7.4): 6.5069757
• Log P: 6.5069757
• Molar Refractivity: 115.8541 cm^3
• Polarizability: 46.596172 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%