(2R,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 182446
• 分子式: C20H26O2
• 平均质量: 298.41924
• 单一同位素质量: 298.19328007
• SMILES: [C@@]12(C(C3C([C@@H]4C(=CC(=O)CC4)CC3)CC2)CC[C@]1(C#C)O)C
• Canonical SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16?,17?,18?,19-,20-/m0/s1
• InChIKey: VIKNJXKGJWUCNN-FOEMKWDFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (2R,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

登记号

• PubChem SID: 164238356
• PubChem CID: 5702093

理论计算性质

• Acid pKa: 17.594933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.217228
• LogD (pH = 7.4): 3.217228
• Log P: 3.217228
• 摩尔折射率: 87.4245 cm^3
• 极化性: 34.003754 Å^3
• 极化表面积: 37.3 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