15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase编号: 196221
• 分子式: C20H22O3
• 平均质量: 310.38688
• 单一同位素质量: 310.15689456
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=c1oc2c(c3c1CCCC3)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C20H22O3/c1-11-17-15(16(10-22-17)20(2,3)4)9-14-12-7-5-6-8-13(12)19(21)23-18(11)14/h9-10H,5-8H2,1-4H3
• InChIKey: BICXVIJTUDKKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC传统名: 15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

登记号

• PubChem SID: 164252131
• PubChem CID: 907297

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.1213174
• LogD (pH = 7.4): 5.1213174
• Log P: 5.1213174
• 摩尔折射率: 90.1357 cm^3
• 极化性: 35.775288 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds