4-{[(9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}phenyl N-cyclohexylcarbamate

• ChemBase ID: 183012
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: C1(=CC(C2[C@H](C1C(OC2)Cc1ccc(OC(=O)NC2CCCCC2)cc1)C)C)C
• Canonical SMILES: O=C(Oc1ccc(cc1)CC1OCC2[C@H](C1C(=CC2C)C)C)NC1CCCCC1
• InChI: InChI=1S/C25H35NO3/c1-16-13-17(2)24-18(3)22(16)15-28-23(24)14-19-9-11-21(12-10-19)29-25(27)26-20-7-5-4-6-8-20/h9-13,16,18,20,22-24H,4-8,14-15H2,1-3H3,(H,26,27)/t16?,18-,22?,23?,24?/m1/s1
• InChIKey: QBEHJKBNEATUNG-DICYDKIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}phenyl N-cyclohexylcarbamate
• IUPAC Traditional name: 4-{[(9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}phenyl N-cyclohexylcarbamate

Database IDs

• PubChem SID: 164238922
• PubChem CID: 16395593

CALCULATED PROPERTIES

• Acid pKa: 14.586079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.510745
• LogD (pH = 7.4): 5.510745
• Log P: 5.510745
• Molar Refractivity: 116.1501 cm^3
• Polarizability: 45.38323 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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