(2S,9R)-6,8,9-trimethyl-3-oxaspiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-7-en-5-ylmethyl N-cyclohexylcarbamate

• ChemBase ID: 182973
• Molecular Formular: C23H37NO3
• Molecular Mass: 375.54478
• Monoisotopic Mass: 375.27734405
• SMILES: C12([C@@H](C(C(=CC1C)C)C1(OC2)CCCC1)C)COC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)OCC12COC3(C([C@H]2C)C(=CC1C)C)CCCC3
• InChI: InChI=1S/C23H37NO3/c1-16-13-17(2)22(14-26-21(25)24-19-9-5-4-6-10-19)15-27-23(11-7-8-12-23)20(16)18(22)3/h13,17-20H,4-12,14-15H2,1-3H3,(H,24,25)/t17?,18-,20?,22?/m1/s1
• InChIKey: OUDFERJARZVAOL-BMGFQCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,9R)-6,8,9-trimethyl-3-oxaspiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-7-en-5-ylmethyl N-cyclohexylcarbamate
• IUPAC Traditional name: (2S,9R)-6,8,9-trimethyl-3-oxaspiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-7-en-5-ylmethyl N-cyclohexylcarbamate

Database IDs

• PubChem SID: 164238883
• PubChem CID: 16395581

CALCULATED PROPERTIES

• Acid pKa: 15.393278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6474085
• LogD (pH = 7.4): 4.6474085
• Log P: 4.6474085
• Molar Refractivity: 107.607 cm^3
• Polarizability: 42.5253 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds