2-[(7aS,11aS)-2,2,7a,11,11-pentamethyl-2,3,4,7a,8,9,10,11,11a,12-decahydro-1,7-dioxatetraphen-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 306208
• 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)c1cc2c(c3c1O[C@@]1([C@@H](C3)C(CCC1)(C)C)C)OC(CC2)(C)C)O)O
• Canonical SMILES: Oc1cc2OC(CC(=O)c2c(c1)O)c1cc2CCC(Oc2c2c1O[C@@]1(C)CCCC([C@@H]1C2)(C)C)(C)C
• InChI: InChI=1S/C30H36O6/c1-28(2)8-6-9-30(5)24(28)14-19-26-16(7-10-29(3,4)35-26)11-18(27(19)36-30)22-15-21(33)25-20(32)12-17(31)13-23(25)34-22/h11-13,22,24,31-32H,6-10,14-15H2,1-5H3/t22?,24-,30-/m0/s1
• InChIKey: PPBAUFXCJYGXLY-KFFMFYSJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7aS,11aS)-2,2,7a,11,11-pentamethyl-2,3,4,7a,8,9,10,11,11a,12-decahydro-1,7-dioxatetraphen-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 2-[(7aS,11aS)-2,2,7a,11,11-pentamethyl-4,8,9,10,11a,12-hexahydro-3H-1,7-dioxatetraphen-6-yl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one
• 别名: BBP02985

理论计算性质

• Acid pKa: 7.866693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.6401033
• LogD (pH = 7.4): 6.514601
• Log P: 6.641953
• 摩尔折射率: 136.9886 cm^3
• 极化性: 53.29327 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder