2,2,12-trimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphene-4,10-dione

• ChemBase编号: 218419
• 分子式: C19H20O4
• 平均质量: 312.3597
• 单一同位素质量: 312.13615912
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Oc2c1cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C19H20O4/c1-10-16-13(11-6-4-5-7-12(11)18(21)22-16)8-14-15(20)9-19(2,3)23-17(10)14/h8H,4-7,9H2,1-3H3
• InChIKey: PERTYZOOFQREIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,12-trimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphene-4,10-dione
• IUPAC传统名: 2,2,12-trimethyl-6,7,8,9-tetrahydro-3H-1,11-dioxatetraphene-4,10-dione

登记号

• PubChem SID: 164274329
• PubChem CID: 16408386

理论计算性质

• Acid pKa: 15.038337
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4526072
• LogD (pH = 7.4): 3.4526072
• Log P: 3.4526072
• 摩尔折射率: 86.692 cm^3
• 极化性: 33.3133 Å^3
• 极化表面积: 52.6 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

• 分类: Rare Derivatives of Natural Compounds