15-tert-butyl-5-methoxy-11-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase编号: 195454
• 分子式: C21H20O4
• 平均质量: 336.3811
• 单一同位素质量: 336.13615912
• SMILES: c12c(c3c(c(=O)o1)cc(cc3)OC)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(c1C)occ2C(C)(C)C
• InChI: InChI=1S/C21H20O4/c1-11-18-16(17(10-24-18)21(2,3)4)9-14-13-7-6-12(23-5)8-15(13)20(22)25-19(11)14/h6-10H,1-5H3
• InChIKey: GRMQJDOZNNPUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-tert-butyl-5-methoxy-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC传统名: 15-tert-butyl-5-methoxy-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

登记号

• PubChem SID: 164251364
• PubChem CID: 907158

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.985257
• LogD (pH = 7.4): 4.985257
• Log P: 4.985257
• 摩尔折射率: 95.9505 cm^3
• 极化性: 39.083702 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 2
• 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