(2R,15S)-2,15-dimethyl-14-(2-methylthiiran-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 192872
• 分子式: C22H34OS
• 平均质量: 346.56976
• 单一同位素质量: 346.23303671
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CCC1C1(SC1)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C2(C)CS2)C)C1)C
• InChI: InChI=1S/C22H34OS/c1-20-10-8-15(23)12-14(20)4-5-16-17-6-7-19(22(3)13-24-22)21(17,2)11-9-18(16)20/h4,15-19,23H,5-13H2,1-3H3/t15?,16?,17?,18?,19?,20-,21-,22?/m0/s1
• InChIKey: QOPVNDPJLOUFPN-LCLMMVFASA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-14-(2-methylthiiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC传统名: (2R,15S)-2,15-dimethyl-14-(2-methylthiiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol

登记号

• PubChem SID: 164248782
• PubChem CID: 16397936

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.297239
• LogD (pH = 7.4): 4.297239
• Log P: 4.297239
• 摩尔折射率: 103.6866 cm^3
• 极化性: 41.065464 Å^3
• 极化表面积: 20.23 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: Rare Derivatives of Natural Compounds