5,6-dimethyl-7-oxatricyclo[6.4.0.02,6]dodeca-1(12),3,8,10-tetraene

• ChemBase编号: 182041
• 分子式: C13H14O
• 平均质量: 186.24966
• 单一同位素质量: 186.10446507
• SMILES: C12(Oc3c(C1C=CC2C)cccc3)C
• Canonical SMILES: CC1C=CC2C1(C)Oc1c2cccc1
• InChI: InChI=1S/C13H14O/c1-9-7-8-11-10-5-3-4-6-12(10)14-13(9,11)2/h3-9,11H,1-2H3
• InChIKey: GPYVCGFOYDNRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,8,10-tetraene
• IUPAC传统名: 5,6-dimethyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,8,10-tetraene

登记号

• PubChem SID: 164237951
• PubChem CID: 4438579

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9794352
• LogD (pH = 7.4): 2.9794352
• Log P: 2.9794352
• 摩尔折射率: 57.6694 cm^3
• 极化性: 22.21823 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds