(2'R,7'R,9'S,16'S)-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-one

• ChemBase编号: 183093
• 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(CCC2(C3)OCCO2)C)CC[C@]2(C1CCC2=O)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1C2C[C@H]2[C@@]3([C@]1(C)CCC1(C3)OCCO1)O2
• InChI: InChI=1S/C21H30O4/c1-18-6-5-15-13(14(18)3-4-16(18)22)11-17-21(25-17)12-20(23-9-10-24-20)8-7-19(15,21)2/h13-15,17H,3-12H2,1-2H3/t13?,14?,15?,17-,18-,19+,21-/m0/s1
• InChIKey: YXFMREIBQXTTRD-ROTLBERESA-N

名称和登记号

名称

• IUPAC标准名: (2'R,7'R,9'S,16'S)-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-one
• IUPAC传统名: (2'R,7'R,9'S,16'S)-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-one

登记号

• PubChem SID: 164239003
• PubChem CID: 16395616

理论计算性质

• Acid pKa: 19.960487
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5286767
• LogD (pH = 7.4): 3.5286767
• Log P: 3.5286767
• 摩尔折射率: 91.8423 cm^3
• 极化性: 37.200226 Å^3
• 极化表面积: 48.06 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: Rare Derivatives of Natural Compounds