(9S)-6,8,9-trimethyl-3-oxaspiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-7-en-5-ylmethyl acetate

• ChemBase编号: 182309
• 分子式: C18H28O3
• 平均质量: 292.41312
• 单一同位素质量: 292.20384476
• SMILES: C12([C@H](C(C(=CC1C)C)C1(OC2)CCCC1)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC3(C([C@@H]2C)C(=CC1C)C)CCCC3
• InChI: InChI=1S/C18H28O3/c1-12-9-13(2)17(10-20-15(4)19)11-21-18(7-5-6-8-18)16(12)14(17)3/h9,13-14,16H,5-8,10-11H2,1-4H3/t13?,14-,16?,17?/m0/s1
• InChIKey: DNFFPEBVRBASNE-ZFBLFJJNSA-N

名称和登记号

名称

• IUPAC标准名: (9S)-6,8,9-trimethyl-3-oxaspiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-7-en-5-ylmethyl acetate
• IUPAC传统名: (9S)-6,8,9-trimethyl-3-oxaspiro[bicyclo[3.3.1]nonane-2,1'-cyclopentan]-7-en-5-ylmethyl acetate

登记号

• PubChem SID: 164238219
• PubChem CID: 16395414

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9580076
• LogD (pH = 7.4): 2.9580076
• Log P: 2.9580076
• 摩尔折射率: 83.0194 cm^3
• 极化性: 32.909588 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 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