[(1S,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

• ChemBase ID: 182078
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccccc1)C)COC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccccc1
• InChI: InChI=1S/C25H29NO3/c1-17-14-18(2)25(16-29-24(27)26-21-12-8-5-9-13-21)15-28-23(22(17)19(25)3)20-10-6-4-7-11-20/h4-14,18-19,22-23H,15-16H2,1-3H3,(H,26,27)/t18?,19?,22-,23?,25-/m0/s1
• InChIKey: XPNCKFMJHYMAMG-XYUQNEMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
• IUPAC Traditional name: [(1S,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

Database IDs

• PubChem SID: 164237988
• PubChem CID: 16395350

CALCULATED PROPERTIES

• Acid pKa: 13.043506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.371476
• LogD (pH = 7.4): 5.371475
• Log P: 5.371476
• Molar Refractivity: 116.1312 cm^3
• Polarizability: 44.748085 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds