12-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1,3(7),10,12,14(19)-pentaen-8-one

• ChemBase编号: 186607
• 分子式: C19H18O3
• 平均质量: 294.34442
• 单一同位素质量: 294.12559444
• SMILES: c12c3c(c(=O)oc2cc(c2c1oc1c2CCCC1)C)CCC3
• Canonical SMILES: O=c1oc2cc(C)c3c(c2c2c1CCC2)oc1c3CCCC1
• InChI: InChI=1S/C19H18O3/c1-10-9-15-17(11-6-4-7-12(11)19(20)22-15)18-16(10)13-5-2-3-8-14(13)21-18/h9H,2-8H2,1H3
• InChIKey: KREYBOXGMOCBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methyl-9,20-dioxapentacyclo[11.7.0.0^2,^1^0.0^3,^7.0^1^4,^1^9]icosa-1,3(7),10,12,14(19)-pentaen-8-one
• IUPAC传统名: 12-methyl-9,20-dioxapentacyclo[11.7.0.0^2,^1^0.0^3,^7.0^1^4,^1^9]icosa-1,3(7),10,12,14(19)-pentaen-8-one

登记号

• PubChem SID: 164242517
• PubChem CID: 854702

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.34804
• LogD (pH = 7.4): 4.34804
• Log P: 4.34804
• 摩尔折射率: 84.3825 cm^3
• 极化性: 33.117992 Å^3
• 极化表面积: 39.44 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