bis[3,8-dimethyl-5-(propan-2-yl)azulen-1-yl]cyclobuta-1,3-diene-1,3-diol

• ChemBase编号: 219583
• 分子式: C34H36O2
• 平均质量: 476.64844
• 单一同位素质量: 476.27153039
• SMILES: C1(=C(C(=C1O)c1c2c(cc(ccc2C)C(C)C)c(c1)C)O)c1c2c(cc(ccc2C)C(C)C)c(c1)C
• Canonical SMILES: CC(c1ccc(c2c(c1)c(C)cc2C1=C(O)C(=C1O)c1cc(c2c1c(C)ccc(c2)C(C)C)C)C)C
• InChI: InChI=1S/C34H36O2/c1-17(2)23-11-9-19(5)29-25(15-23)21(7)13-27(29)31-33(35)32(34(31)36)28-14-22(8)26-16-24(18(3)4)12-10-20(6)30(26)28/h9-18,35-36H,1-8H3
• InChIKey: VSINGSYSUVJCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[3,8-dimethyl-5-(propan-2-yl)azulen-1-yl]cyclobuta-1,3-diene-1,3-diol
• IUPAC传统名: bis(5-isopropyl-3,8-dimethylazulen-1-yl)cyclobuta-1,3-diene-1,3-diol

登记号

• PubChem SID: 164275493
• PubChem CID: 16409483

理论计算性质

• Acid pKa: 8.137345
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 9.266192
• LogD (pH = 7.4): 9.1942
• Log P: 9.267192
• 摩尔折射率: 154.6226 cm^3
• 极化性: 60.64218 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

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