[(1S,5S)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 181324
• 分子式: C18H30O3
• 平均质量: 294.429
• 单一同位素质量: 294.21949482
• SMILES: [C@@]12(C([C@@H](C(=CC1C)C)C(OC2)CCCC)C)COC(=O)C
• Canonical SMILES: CCCCC1OC[C@]2(C([C@H]1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C18H30O3/c1-6-7-8-16-17-12(2)9-13(3)18(11-21-16,14(17)4)10-20-15(5)19/h9,13-14,16-17H,6-8,10-11H2,1-5H3/t13?,14?,16?,17-,18-/m1/s1
• InChIKey: PTOBLQWYQHCBCQ-LQQDRJGNSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5S)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1S,5S)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164237234
• PubChem CID: 16395176

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5077717
• LogD (pH = 7.4): 3.5077717
• Log P: 3.5077717
• 摩尔折射率: 84.8614 cm^3
• 极化性: 33.638226 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 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: Derivatives & analogs of Natural Compounds