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

• ChemBase编号: 182819
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• PubChem SID: 164238729
• PubChem CID: 16395545

理论计算性质

• Acid pKa: 16.103973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6845834
• LogD (pH = 7.4): 3.6845834
• Log P: 3.6845834
• 摩尔折射率: 92.9965 cm^3
• 极化性: 36.374546 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds