(1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase编号: 284724
• 分子式: C19H28O2
• 平均质量: 288.42442
• 单一同位素质量: 288.20893014
• SMILES: [C@@]12(C(=CC[C@H]3[C@@H]1CC[C@@]1([C@H]3CCC1=O)C)CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@@]2([C@H]3CCC2=O)C)C1)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13?,14-,15+,16+,18+,19-/m1/s1
• InChIKey: FMGSKLZLMKYGDP-ACSWZETESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC传统名: (1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• 别名: (1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

登记号

• MDL号: MFCD20731132
• PubChem SID: 180670255
• PubChem CID: 56828038

理论计算性质

• 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
• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.361705
• LogD (pH = 7.4): 3.361705
• Log P: 3.361705
• 摩尔折射率: 84.6589 cm^3
• 极化性: 33.260063 Å^3

分子性质

理化性质

• 熔点: 149 - 151°C
• 疏水性(logP): 3.069

产品相关信息

• 纯度: 95%