4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1(9),3,6,10,12-pentaen-5-one

• ChemBase编号: 105041
• 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(C)c(O)c2c1OC1=CC(=O)C(=C(O)C21C)C(=O)C
• Canonical SMILES: CC(=O)C1=C(O)C2(C(=CC1=O)Oc1c2c(O)c(C)c(c1C(=O)C)O)C
• 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/h5,22-24H,1-4H3
• InChIKey: ICTZCAHDGHPRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),3,6,10,12-pentaen-5-one; 4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,6,10,12-pentaen-5-one
• IUPAC传统名: 4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),3,6,10,12-pentaen-5-one; 4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,6,10,12-pentaen-5-one
• 别名: (+)-USNIC ACID

登记号

• CAS号: 7562-61-0
• EC号: 231-456-0
• PubChem SID: 162091773
• PubChem CID: 24211

理论计算性质

• Acid pKa: 1.3816186
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7143273
• LogD (pH = 7.4): -2.2211015
• Log P: 1.7244312
• 摩尔折射率: 90.5704 cm^3
• 极化性: 33.21925 Å^3
• 极化表面积: 121.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C
• RTECS编号: HP5295050

产品相关信息

• 分类: Rare Genuine Natural Compounds

详细说明

MP Biomedicals - 02158255

Crystalline