12-hydroxy-2,2-dimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one

• ChemBase编号: 217719
• 分子式: C18H20O4
• 平均质量: 300.349
• 单一同位素质量: 300.13615912
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2O)OC(CC1)(C)C
• Canonical SMILES: O=c1oc2c(O)c3OC(C)(C)CCc3cc2c2c1CCCC2
• InChI: InChI=1S/C18H20O4/c1-18(2)8-7-10-9-13-11-5-3-4-6-12(11)17(20)21-16(13)14(19)15(10)22-18/h9,19H,3-8H2,1-2H3
• InChIKey: QIFWZDHYPDIHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-hydroxy-2,2-dimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one
• IUPAC传统名: 12-hydroxy-2,2-dimethyl-3,4,6,7,8,9-hexahydro-1,11-dioxatetraphen-10-one

登记号

• PubChem SID: 164273629
• PubChem CID: 16407716

理论计算性质

• Acid pKa: 10.750514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.274086
• LogD (pH = 7.4): 4.273896
• Log P: 4.2740884
• 摩尔折射率: 82.9992 cm^3
• 极化性: 32.02518 Å^3
• 极化表面积: 55.76 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: Derivatives & analogs of Natural Compounds