6-benzyl-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase编号: 186918
• 分子式: C24H22O3
• 平均质量: 358.42968
• 单一同位素质量: 358.15689456
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=c1oc2c(c(c1Cc1ccccc1)C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H22O3/c1-14-18-13-20-17-10-6-7-11-21(17)26-23(20)15(2)22(18)27-24(25)19(14)12-16-8-4-3-5-9-16/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: PECUTZOKUYGMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-benzyl-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC传统名: 6-benzyl-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

登记号

• PubChem SID: 164242828
• PubChem CID: 1756966

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.94557
• LogD (pH = 7.4): 5.94557
• Log P: 5.94557
• 摩尔折射率: 106.2797 cm^3
• 极化性: 41.627106 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 2
• 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