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

• ChemBase ID: 182922
• Molecular Formular: C20H35NO3
• Molecular Mass: 337.4968
• Monoisotopic Mass: 337.26169399
• SMILES: C12([C@@H](C(C(=CC1C)C)C(OC2)CCC)C)COC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)OCC12COC(C([C@H]2C)C(=CC1C)C)CCC
• InChI: InChI=1S/C20H35NO3/c1-6-8-10-21-19(22)24-13-20-12-23-17(9-7-2)18(16(20)5)14(3)11-15(20)4/h11,15-18H,6-10,12-13H2,1-5H3,(H,21,22)/t15?,16-,17?,18?,20?/m1/s1
• InChIKey: FGCOUMUUNRBVMZ-LZYAFHCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238832
• PubChem CID: 16395565

CALCULATED PROPERTIES

• Acid pKa: 16.019974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2772326
• LogD (pH = 7.4): 4.2772326
• Log P: 4.2772326
• Molar Refractivity: 97.7074 cm^3
• Polarizability: 38.457527 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds