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

• ChemBase ID: 185095
• Molecular Formular: C20H35NO3
• Molecular Mass: 337.4968
• Monoisotopic Mass: 337.26169399
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCC)C)COC(=O)NC(C)C
• Canonical SMILES: CCCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)NC(C)C
• InChI: InChI=1S/C20H35NO3/c1-7-8-9-17-18-14(4)10-15(5)20(11-23-17,16(18)6)12-24-19(22)21-13(2)3/h10,13,15-18H,7-9,11-12H2,1-6H3,(H,21,22)/t15?,16-,17?,18?,20-/m1/s1
• InChIKey: CTQMHZOSXPTAQT-PKAOKKRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241005
• PubChem CID: 16396180

CALCULATED PROPERTIES

• Acid pKa: 15.566997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.171285
• LogD (pH = 7.4): 4.171285
• Log P: 4.171285
• Molar Refractivity: 97.6022 cm^3
• Polarizability: 38.457527 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