(10S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-5-one

• ChemBase编号: 184299
• 分子式: C18H24O2
• 平均质量: 272.38196
• 单一同位素质量: 272.17763001
• SMILES: C12=C3C(=CC(=O)CC3)CC[C@H]1C1[C@](CC2)([C@H](CC1)O)C
• Canonical SMILES: O=C1CCC2=C3CC[C@]4(C([C@@H]3CCC2=C1)CC[C@@H]4O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-17,20H,2-9H2,1H3/t15-,16?,17+,18+/m1/s1
• InChIKey: PUQSDJZESAQGQS-VGKGQJMESA-N

名称和登记号

名称

• IUPAC标准名: (10S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC传统名: (10S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one

登记号

• PubChem SID: 164240209
• PubChem CID: 16395938

理论计算性质

• Acid pKa: 19.070179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6161387
• LogD (pH = 7.4): 2.616139
• Log P: 2.616139
• 摩尔折射率: 80.5381 cm^3
• 极化性: 31.177116 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