12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(1E)-3-oxobut-1-en-1-yl]-2,3a,4,7,8,8a-hexahydro-6'-oxaspiro[cyclohepta[b]furan-3,13'-tricyclo[8.4.0.03,7]tetradecan]-11'-ene-2,5'-dione

• ChemBase编号: 304546
• 分子式: C30H36O7
• 平均质量: 508.60264
• 单一同位素质量: 508.24610349
• SMILES: C1(=CC2(C(CC31C1C(OC3=O)CC(C(=CC1)/C=C/C(=O)C)C)CC1C(CC2C)OC(=O)C1=C)O)C(=O)C
• Canonical SMILES: CC(=O)/C=C/C1=CCC2C(CC1C)OC(=O)C12CC2CC3C(CC(C2(C=C1C(=O)C)O)C)OC(=O)C3=C
• InChI: InChI=1S/C30H36O7/c1-15-10-26-23(9-8-20(15)7-6-17(3)31)29(28(34)37-26)13-21-12-22-18(4)27(33)36-25(22)11-16(2)30(21,35)14-24(29)19(5)32/h6-8,14-16,21-23,25-26,35H,4,9-13H2,1-3,5H3/b7-6+
• InChIKey: TYQLALYCGAKSBE-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(1E)-3-oxobut-1-en-1-yl]-2,3a,4,7,8,8a-hexahydro-6'-oxaspiro[cyclohepta[b]furan-3,13'-tricyclo[8.4.0.0^3,^7]tetradecan]-11'-ene-2,5'-dione
• IUPAC传统名: 12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(1E)-3-oxobut-1-en-1-yl]-4,7,8,8a-tetrahydro-3aH-6'-oxaspiro[cyclohepta[b]furan-3,13'-tricyclo[8.4.0.0^3,^7]tetradecan]-11'-ene-2,5'-dione
• 别名: Isopungiolide A; BBP00771

理论计算性质

• Acid pKa: 13.909663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.494913
• LogD (pH = 7.4): 3.4949129
• Log P: 3.494913
• 摩尔折射率: 138.6384 cm^3
• 极化性: 53.69561 Å^3
• 极化表面积: 106.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder