2,2,12-trimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one

• ChemBase编号: 200361
• 分子式: C19H22O3
• 平均质量: 298.37618
• 单一同位素质量: 298.15689456
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OC(CC1)(C)C
• Canonical SMILES: O=c1oc2c(C)c3OC(C)(C)CCc3cc2c2c1CCCC2
• InChI: InChI=1S/C19H22O3/c1-11-16-12(8-9-19(2,3)22-16)10-15-13-6-4-5-7-14(13)18(20)21-17(11)15/h10H,4-9H2,1-3H3
• InChIKey: ANBOZBIYXDQRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,12-trimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one
• IUPAC传统名: 2,2,12-trimethyl-3,4,6,7,8,9-hexahydro-1,11-dioxatetraphen-10-one

登记号

• PubChem SID: 164256271
• PubChem CID: 908475

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4410753
• LogD (pH = 7.4): 4.4410753
• Log P: 4.4410753
• 摩尔折射率: 86.0595 cm^3
• 极化性: 33.175453 Å^3
• 极化表面积: 35.53 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