(15S)-15-methyl-5-[(pentafluorophenyl)methoxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

• ChemBase编号: 187836
• 分子式: C25H23F5O2
• 平均质量: 450.440936
• 单一同位素质量: 450.16182108
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)COc1cc2c(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC2)cc1
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C25H23F5O2/c1-25-9-8-15-14-5-3-13(10-12(14)2-4-16(15)18(25)6-7-19(25)31)32-11-17-20(26)22(28)24(30)23(29)21(17)27/h3,5,10,15-16,18H,2,4,6-9,11H2,1H3/t15?,16?,18?,25-/m0/s1
• InChIKey: YICMAVKYWQMGFT-YMSAOOGBSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-15-methyl-5-[(pentafluorophenyl)methoxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• IUPAC传统名: (15S)-15-methyl-5-[(pentafluorophenyl)methoxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one

登记号

• PubChem SID: 164243746
• PubChem CID: 16396904

理论计算性质

• Acid pKa: 19.957535
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.8929057
• LogD (pH = 7.4): 6.8929057
• Log P: 6.8929057
• 摩尔折射率: 109.2593 cm^3
• 极化性: 40.81578 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds