[(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate

• ChemBase ID: 188098
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1cnccc1)C)COC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1cccnc1)C
• InChI: InChI=1S/C21H30N2O3/c1-13(2)23-20(24)26-12-21-11-25-19(17-7-6-8-22-10-17)18(16(21)5)14(3)9-15(21)4/h6-10,13,15-16,18-19H,11-12H2,1-5H3,(H,23,24)/t15?,16-,18?,19?,21-/m1/s1
• InChIKey: BPMYDYKKXHFZDO-NRROGJQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate
• IUPAC Traditional name: [(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-isopropylcarbamate

Database IDs

• PubChem SID: 164244008
• PubChem CID: 16396970

CALCULATED PROPERTIES

• Acid pKa: 15.249144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8528926
• LogD (pH = 7.4): 2.9088438
• Log P: 2.9096181
• Molar Refractivity: 101.5833 cm^3
• Polarizability: 39.78235 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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