(2''R,3'R,15''S)-2'',15''-dimethyl-5''-oxodispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6''-en-17''-yl 2,2,2-trifluoroacetate

• ChemBase编号: 184796
• 分子式: C25H31F3O7
• 平均质量: 500.5046496
• 单一同位素质量: 500.20218799
• SMILES: [C@]12([C@@]3(C4(OCO3)OCOC4)CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)OC(=O)C(F)(F)F)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2C(OC(=O)C(F)(F)F)C[C@]2(C1CC[C@]12OCOC21OCOC2)C)C
• InChI: InChI=1S/C25H31F3O7/c1-21-7-5-15(29)9-14(21)3-4-16-17-6-8-23(24(34-13-32-23)11-31-12-33-24)22(17,2)10-18(19(16)21)35-20(30)25(26,27)28/h9,16-19H,3-8,10-13H2,1-2H3/t16?,17?,18?,19?,21-,22-,23+,24?/m0/s1
• InChIKey: AUFIFAZQWMGPNW-LZGQKMQXSA-N

名称和登记号

名称

• IUPAC标准名: (2''R,3'R,15''S)-2'',15''-dimethyl-5''-oxodispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6''-en-17''-yl 2,2,2-trifluoroacetate
• IUPAC传统名: (2''R,3'R,15''S)-2'',15''-dimethyl-5''-oxodispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6''-en-17''-yl 2,2,2-trifluoroacetate

登记号

• PubChem SID: 164240706
• PubChem CID: 16396086

理论计算性质

• Acid pKa: 19.026487
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.493418
• LogD (pH = 7.4): 4.493418
• Log P: 4.493418
• 摩尔折射率: 114.4815 cm^3
• 极化性: 45.25951 Å^3
• 极化表面积: 80.29 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: Rare Derivatives of Natural Compounds