(10'S,14'S,15'S)-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2'(7')-dien-14'-ol

• ChemBase编号: 203109
• 分子式: C23H30O3
• 平均质量: 354.4825
• 单一同位素质量: 354.21949482
• SMILES: C12=CC[C@]3(C([C@@H]2CCC2=C1CCC1(C2)OCCO1)CC[C@]3(C#CC)O)C
• Canonical SMILES: CC#C[C@]1(O)CCC2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC1(C2)OCCO1
• InChI: InChI=1S/C23H30O3/c1-3-9-22(24)11-8-20-19-5-4-16-15-23(25-13-14-26-23)12-7-17(16)18(19)6-10-21(20,22)2/h6,19-20,24H,4-5,7-8,10-15H2,1-2H3/t19-,20?,21+,22+/m1/s1
• InChIKey: IABDMPHKMZWPIN-ZFYVGVSOSA-N

名称和登记号

名称

• IUPAC标准名: (10'S,14'S,15'S)-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2'(7')-dien-14'-ol
• IUPAC传统名: (10'S,14'S,15'S)-15'-methyl-14'-(prop-1-yn-1-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2'(7')-dien-14'-ol

登记号

• PubChem SID: 164259019
• PubChem CID: 16400540

理论计算性质

• Acid pKa: 17.926281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5048158
• LogD (pH = 7.4): 3.5048158
• Log P: 3.5048158
• 摩尔折射率: 103.7816 cm^3
• 极化性: 39.86901 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 1
• 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