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

• ChemBase ID: 183155
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)C)C)COC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OC[C@@]12COC([C@H](C2C)C(=CC1C)C)C
• InChI: InChI=1S/C20H27NO3/c1-13-10-14(2)20(11-23-16(4)18(13)15(20)3)12-24-19(22)21-17-8-6-5-7-9-17/h5-10,14-16,18H,11-12H2,1-4H3,(H,21,22)/t14?,15?,16?,18-,20-/m0/s1
• InChIKey: KPUIORAMYKZOGW-PRUDNTMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239065
• PubChem CID: 16395628

CALCULATED PROPERTIES

• Acid pKa: 13.043506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.003811
• LogD (pH = 7.4): 4.00381
• Log P: 4.003811
• Molar Refractivity: 96.2672 cm^3
• Polarizability: 36.98946 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds