2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 305918
• 分子式: C30H36O6
• 平均质量: 492.60324
• 单一同位素质量: 492.25118887
• SMILES: c1(cc(c2c(c1)OC(CC2=O)c1c(c(c(c(c1)CC=C(C)C)O)C/C=C(/CCC=C(C)C)\C)O)O)O
• Canonical SMILES: C/C(=C\Cc1c(O)c(CC=C(C)C)cc(c1O)C1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C
• InChI: InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-22-29(34)20(11-9-18(3)4)13-23(30(22)35)26-16-25(33)28-24(32)14-21(31)15-27(28)36-26/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+
• InChIKey: WPROLIAXVJPKCX-VXLYETTFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one
• 别名: Cathayanon J; Sanggenol P

登记号

• CAS号: 1351931-30-0

理论计算性质

• Acid pKa: 7.804777
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 7.6462574
• LogD (pH = 7.4): 7.4990077
• Log P: 7.648391
• 摩尔折射率: 145.5589 cm^3
• 极化性: 54.75355 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder