(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl 2-methylbut-2-enoate

• ChemBase编号: 128895
• 分子式: C20H28O3
• 平均质量: 316.43452
• 单一同位素质量: 316.20384476
• SMILES: O=C1C=C2CC[C@@H](OC(=O)/C(=C/C)/C)[C@@H]([C@]2(C[C@H]1C(=C)C)C)C
• Canonical SMILES: C/C=C(/C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C)\C
• InChI: InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/t14-,16-,18+,20+/m0/s1
• InChIKey: ISTBXSFGFOYLTM-LBLLVPRASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl 2-methylbut-2-enoate
• IUPAC传统名: (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalen-2-yl 2-methylbut-2-enoate
• 别名: Petasol butenoate; O-Angeloylsencathenone; Petasin

登记号

• CAS号: 26577-85-5
• PubChem SID: 162223197
• PubChem CID: 5281526; 12314124
• Chemspider ID: 4444859
• 维基百科标题: Petasin

理论计算性质

• Acid pKa: 17.093721
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8599763
• LogD (pH = 7.4): 4.8599763
• Log P: 4.8599763
• 摩尔折射率: 93.5187 cm^3
• 极化性: 36.222446 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true