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

• ChemBase编号: 183022
• 分子式: C20H26O3
• 平均质量: 314.41864
• 单一同位素质量: 314.18819469
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CCC21OCCO2)C
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC12OCCO1)C
• InChI: InChI=1S/C20H26O3/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)22-10-11-23-20/h3,5,12,16-18,21H,2,4,6-11H2,1H3/t16?,17?,18?,19-/m0/s1
• InChIKey: TWYONAIDRKGWBX-LFVBFMBRSA-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'-ol
• 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'-ol

登记号

• PubChem SID: 164238932
• PubChem CID: 16395597

理论计算性质

• Acid pKa: 10.327045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4418373
• LogD (pH = 7.4): 4.4413333
• Log P: 4.441844
• 摩尔折射率: 89.0158 cm^3
• 极化性: 35.02533 Å^3
• 极化表面积: 38.69 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