(2R,7R,9S,16S)-2,16-dimethyl-15-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl acetate

• ChemBase编号: 183157
• 分子式: C21H30O4
• 平均质量: 346.4605
• 单一同位素质量: 346.21440944
• SMILES: [C@]123O[C@H]1CC1C([C@]2(CCC(C3)OC(=O)C)C)CC[C@]2(C1CCC2=O)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@@]3(C1)O[C@H]3CC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C21H30O4/c1-12(22)24-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)23)14(16)10-18-21(20,11-13)25-18/h13-16,18H,4-11H2,1-3H3/t13?,14?,15?,16?,18-,19-,20+,21-/m0/s1
• InChIKey: RUQCGCWODJEVJZ-QJFSHVQMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,7R,9S,16S)-2,16-dimethyl-15-oxo-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecan-5-yl acetate
• IUPAC传统名: (2R,7R,9S,16S)-2,16-dimethyl-15-oxo-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecan-5-yl acetate

登记号

• PubChem SID: 164239067
• PubChem CID: 16395629

理论计算性质

• Acid pKa: 19.960487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.063116
• LogD (pH = 7.4): 3.063116
• Log P: 3.063116
• 摩尔折射率: 92.2963 cm^3
• 极化性: 37.30706 Å^3
• 极化表面积: 55.9 Å^2
• 可自由旋转的化学键: 2
• 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