(2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0?,?]trideca-1(13),6,9,11-tetraene-3,5-dione

• ChemBase编号: 111535
• 分子式: C18H16O7
• 平均质量: 344.31544
• 单一同位素质量: 344.08960285
• SMILES: CC(=O)C1C(=O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3[C@@]2(C)C1=O
• Canonical SMILES: CC(=O)C1C(=O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
• InChI: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1
• InChIKey: CUCUKLJLRRAKFN-MCEAHNFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0?,?]trideca-1(13),6,9,11-tetraene-3,5-dione; (2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),6,10,12-tetraene-3,5-dione
• IUPAC传统名: (2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0?,?]trideca-1(13),6,9,11-tetraene-3,5-dione; (2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),6,10,12-tetraene-3,5-dione
• 别名: D-USNIC ACID (+490); (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione

登记号

• CAS号: 7562-61-0
• PubChem SID: 162089688
• PubChem CID: 461310

理论计算性质

• Acid pKa: 3.531842
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.65345263
• LogD (pH = 7.4): 0.07114471
• Log P: 2.3895414
• 摩尔折射率: 88.5472 cm^3
• 极化性: 32.931072 Å^3
• 极化表面积: 117.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Enol 100%
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05219727

MP Biomedicals Rare Chemical collection