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

• ChemBase编号: 182922
• 分子式: C20H35NO3
• 平均质量: 337.4968
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• PubChem SID: 164238832
• PubChem CID: 16395565

理论计算性质

• Acid pKa: 16.019974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2772326
• LogD (pH = 7.4): 4.2772326
• Log P: 4.2772326
• 摩尔折射率: 97.7074 cm^3
• 极化性: 38.457527 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds