2-(2,6-dimethylhept-5-en-1-yl)-7-methyl-4-methylidene-octahydro-2H-1-benzopyran

• ChemBase编号: 185327
• 分子式: C20H34O
• 平均质量: 290.48336
• 单一同位素质量: 290.26096571
• SMILES: C12OC(CC(=C)C1CCC(C2)C)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CC1CC(=C)C2C(O1)CC(CC2)C)CCC=C(C)C
• InChI: InChI=1S/C20H34O/c1-14(2)7-6-8-15(3)11-18-13-17(5)19-10-9-16(4)12-20(19)21-18/h7,15-16,18-20H,5-6,8-13H2,1-4H3
• InChIKey: NNOLCPLJEUHKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylhept-5-en-1-yl)-7-methyl-4-methylidene-octahydro-2H-1-benzopyran
• IUPAC传统名: 2-(2,6-dimethylhept-5-en-1-yl)-7-methyl-4-methylidene-octahydro-1-benzopyran

登记号

• PubChem SID: 164241237
• PubChem CID: 3115162

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.8166203
• LogD (pH = 7.4): 5.8166203
• Log P: 5.8166203
• 摩尔折射率: 92.1374 cm^3
• 极化性: 36.374763 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds