3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-5-methoxy-2,5-dihydrofuran-2-one

• ChemBase编号: 304678
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/C1=CC(OC1=O)OC)C)(C)C
• Canonical SMILES: COC1OC(=O)C(=C1)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C21H30O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8-9,13,16-18H,1,6-7,10-12H2,2-5H3/b9-8+/t16-,17-,18?,21+/m0/s1
• InChIKey: BQAWJLFWEBGZIH-MZBNRDNVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-5-methoxy-2,5-dihydrofuran-2-one
• IUPAC传统名: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-methoxy-5H-furan-2-one
• 别名: 15-Methoxychinensine A

登记号

• CAS号: N

理论计算性质

• Acid pKa: 15.661554
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.165788
• LogD (pH = 7.4): 5.165788
• Log P: 5.165788
• 摩尔折射率: 97.1765 cm^3
• 极化性: 37.955635 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 96.5