14-tert-butyl-10-methyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase编号: 198372
• 分子式: C19H20O3
• 平均质量: 296.3603
• 单一同位素质量: 296.1412445
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=c1oc2c(c3c1CCC3)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C19H20O3/c1-10-16-14(15(9-21-16)19(2,3)4)8-13-11-6-5-7-12(11)18(20)22-17(10)13/h8-9H,5-7H2,1-4H3
• InChIKey: AUFWTEMCCGTIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-tert-butyl-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC传统名: 14-tert-butyl-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

登记号

• PubChem SID: 164254282
• PubChem CID: 907702

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6767488
• LogD (pH = 7.4): 4.6767488
• Log P: 4.6767488
• 摩尔折射率: 85.5347 cm^3
• 极化性: 33.930466 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 1
• 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