4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.03,8.011,15]heptadecane]-1',3'(8'),9',11'(15')-tetraen-16'-one

• ChemBase编号: 210451
• 分子式: C20H22O3
• 平均质量: 310.38688
• 单一同位素质量: 310.15689456
• SMILES: c12c3c(oc(=O)c1CCC2)cc1OC2(CCc1c3)CCCCC2
• Canonical SMILES: O=c1oc2cc3OC4(CCCCC4)CCc3cc2c2c1CCC2
• InChI: InChI=1S/C20H22O3/c21-19-15-6-4-5-14(15)16-11-13-7-10-20(8-2-1-3-9-20)23-17(13)12-18(16)22-19/h11-12H,1-10H2
• InChIKey: NFXINGCOLOPMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadecane]-1',3'(8'),9',11'(15')-tetraen-16'-one
• IUPAC传统名: 4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadecane]-1',3'(8'),9',11'(15')-tetraen-16'-one

登记号

• PubChem SID: 164266361
• PubChem CID: 1792248

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5089726
• LogD (pH = 7.4): 4.5089726
• Log P: 4.5089726
• 摩尔折射率: 88.2641 cm^3
• 极化性: 34.3635 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