11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one

• ChemBase编号: 306109
• 分子式: C23H20O7
• 平均质量: 408.4007
• 单一同位素质量: 408.12090298
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)oc1c(c3=O)c2cc(c(cc2OC1)OC)OC)O
• Canonical SMILES: COc1cc2OCc3c(c2cc1OC)c(=O)c1c(o3)c2C=CC(Oc2cc1O)(C)C
• InChI: InChI=1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3
• InChIKey: HDDUSYQWBVKRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one
• IUPAC传统名: 11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one
• 别名: Dehydrotoxicarol

登记号

• CAS号: 59086-93-0

理论计算性质

• Acid pKa: 7.5355844
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.781401
• LogD (pH = 7.4): 3.5493279
• Log P: 3.7853525
• 摩尔折射率: 110.6056 cm^3
• 极化性: 41.721073 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder