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

• ChemBase ID: 183123
• Molecular Formular: C26H31NO4
• Molecular Mass: 421.52864
• Monoisotopic Mass: 421.22530848
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C)COC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H31NO4/c1-17-14-18(2)26(16-31-25(28)27-21-8-6-5-7-9-21)15-30-24(23(17)19(26)3)20-10-12-22(29-4)13-11-20/h5-14,18-19,23-24H,15-16H2,1-4H3,(H,27,28)/t18?,19-,23?,24?,26-/m1/s1
• InChIKey: OGCHLIHOPGTPPY-NBNFICKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239033
• PubChem CID: 16395622

CALCULATED PROPERTIES

• Acid pKa: 13.043506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2138047
• LogD (pH = 7.4): 5.213804
• Log P: 5.2138047
• Molar Refractivity: 122.5944 cm^3
• Polarizability: 47.256462 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds