(6S)-6-(hydroxymethyl)-6,14-dimethyl-12-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione

• ChemBase编号: 287503
• 分子式: C19H18O4
• 平均质量: 310.34382
• 单一同位素质量: 310.12050906
• SMILES: O=C1c2c(ccc3c2CCC[C@@]3(CO)C)c2c(C1=O)c(co2)C
• Canonical SMILES: OC[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C
• InChI: InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m1/s1
• InChIKey: XDUXBBDRILEIEZ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-6-(hydroxymethyl)-6,14-dimethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione
• IUPAC传统名: (6S)-6-(hydroxymethyl)-6,14-dimethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione
• 别名: (S)-6-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione; Tanshinone IIB

登记号

• CAS号: 17397-93-2
• PubChem SID: 180673034
• PubChem CID: 9926694

理论计算性质

• Acid pKa: 14.977315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2509234
• LogD (pH = 7.4): 3.2509234
• Log P: 3.2509234
• 摩尔折射率: 86.8637 cm^3
• 极化性: 33.752773 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Red powder

产品相关信息

• 纯度: 95+%; 97.0