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

• ChemBase编号: 304616
• 分子式: C20H28O2
• 平均质量: 300.43512
• 单一同位素质量: 300.20893014
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/C1=CCOC1=O)C)(C)C
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1/C=C/C1=CCOC1=O)(C)CCCC2(C)C
• InChI: InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1
• InChIKey: HVTQZHAAIRBKHO-YSLAMIOMSA-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]-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]-5H-furan-2-one
• 别名: 8(17),11,13-Labdatrien-16,15-olide; Villosin

登记号

• CAS号: 160598-92-5

理论计算性质

• Acid pKa: 15.114396
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.8868856
• LogD (pH = 7.4): 4.8868856
• Log P: 4.8868856
• 摩尔折射率: 91.3954 cm^3
• 极化性: 35.434864 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder