(15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2'(7')-dien-14'-one

• ChemBase编号: 184101
• 分子式: C20H26O3
• 平均质量: 314.41864
• 单一同位素质量: 314.18819469
• SMILES: C12=CC[C@]3(C(C2CCC2=C1CCC1(C2)OCCO1)CCC3=O)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CC=C1C2CCC2=C1CCC1(C2)OCCO1
• InChI: InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16?,17?,19-/m0/s1
• InChIKey: XUOQKQRMICQUQC-TVPLGVNVSA-N

名称和登记号

名称

• IUPAC标准名: (15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2'(7')-dien-14'-one
• IUPAC传统名: (15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2'(7')-dien-14'-one

登记号

• PubChem SID: 164240011
• PubChem CID: 16395885

理论计算性质

• Acid pKa: 19.859175
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0800617
• LogD (pH = 7.4): 3.0800617
• Log P: 3.0800617
• 摩尔折射率: 89.9887 cm^3
• 极化性: 34.894592 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 0
• 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