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

• ChemBase编号: 183048
• 分子式: C21H35NO3
• 平均质量: 349.5075
• 单一同位素质量: 349.26169399
• SMILES: C12([C@@H](C(C(=CC1C)C)C(OC2)/C=C\C)C)COC(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)OCC12COC(C([C@H]2C)C(=CC1C)C)/C=C\C
• InChI: InChI=1S/C21H35NO3/c1-6-8-9-11-22-20(23)25-14-21-13-24-18(10-7-2)19(17(21)5)15(3)12-16(21)4/h7,10,12,16-19H,6,8-9,11,13-14H2,1-5H3,(H,22,23)/b10-7-/t16?,17-,18?,19?,21?/m1/s1
• InChIKey: CSSJDGXKUUQMTC-WELAJBQQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238958
• PubChem CID: 71753092

理论计算性质

• Acid pKa: 16.020832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.515787
• LogD (pH = 7.4): 4.515787
• Log P: 4.515787
• 摩尔折射率: 103.271 cm^3
• 极化性: 40.058804 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 (19:1)
• 分类: Derivatives & analogs of Natural Compounds