(15'S)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2'(7'),3',5'-trien-5'-yl acetate

• ChemBase编号: 185346
• 分子式: C22H28O4
• 平均质量: 356.45532
• 单一同位素质量: 356.19875938
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)C)cc4)CC3)CC2)CCC21OCCO2)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC12OCCO1)C
• InChI: InChI=1S/C22H28O4/c1-14(23)26-16-4-6-17-15(13-16)3-5-19-18(17)7-9-21(2)20(19)8-10-22(21)24-11-12-25-22/h4,6,13,18-20H,3,5,7-12H2,1-2H3/t18?,19?,20?,21-/m0/s1
• InChIKey: OJRADRUMJUVRPG-FNNAPWSISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241256
• PubChem CID: 16396262

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.35267
• LogD (pH = 7.4): 4.35267
• Log P: 4.35267
• 摩尔折射率: 98.1673 cm^3
• 极化性: 38.85173 Å^3
• 极化表面积: 44.76 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