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

• ChemBase ID: 182819
• Molecular Formular: C19H31NO3
• Molecular Mass: 321.45434
• Monoisotopic Mass: 321.23039386
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)C=C)C)COC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)C=C
• InChI: InChI=1S/C19H31NO3/c1-6-8-9-20-18(21)23-12-19-11-22-16(7-2)17(15(19)5)13(3)10-14(19)4/h7,10,14-17H,2,6,8-9,11-12H2,1,3-5H3,(H,20,21)/t14?,15-,16?,17?,19-/m1/s1
• InChIKey: MYEOCWYJLVOICZ-YZPQZGRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238729
• PubChem CID: 16395545

CALCULATED PROPERTIES

• Acid pKa: 16.103973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6845834
• LogD (pH = 7.4): 3.6845834
• Log P: 3.6845834
• Molar Refractivity: 92.9965 cm^3
• Polarizability: 36.374546 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds