2-methyl-4-(7,10,12-trihydroxy-2,2-dimethyl-6-oxo-2,3,4,6-tetrahydro-1,11-dioxatetracen-5-yl)butan-2-yl formate

• ChemBase编号: 304986
• 分子式: C24H26O8
• 平均质量: 442.45844
• 单一同位素质量: 442.16276779
• SMILES: c12c(c(=O)c3c(o1)c(ccc3O)O)c(c1c(c2O)OC(CC1)(C)C)CCC(C)(C)OC=O
• Canonical SMILES: O=COC(CCc1c2CCC(Oc2c(c2c1c(=O)c1c(o2)c(O)ccc1O)O)(C)C)(C)C
• InChI: InChI=1S/C24H26O8/c1-23(2,30-11-25)9-7-12-13-8-10-24(3,4)32-20(13)19(29)22-16(12)18(28)17-14(26)5-6-15(27)21(17)31-22/h5-6,11,26-27,29H,7-10H2,1-4H3
• InChIKey: UBACQHZYTSBXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(7,10,12-trihydroxy-2,2-dimethyl-6-oxo-2,3,4,6-tetrahydro-1,11-dioxatetracen-5-yl)butan-2-yl formate
• IUPAC传统名: 2-methyl-4-(7,10,12-trihydroxy-2,2-dimethyl-6-oxo-3,4-dihydro-1,11-dioxatetracen-5-yl)butan-2-yl formate
• 别名: NPD-N

登记号

• CAS号: N

理论计算性质

• Acid pKa: 8.087316
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.7772264
• LogD (pH = 7.4): 4.6944394
• Log P: 4.7783403
• 摩尔折射率: 116.0797 cm^3
• 极化性: 44.757565 Å^3
• 极化表面积: 122.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder