(1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one

• ChemBase编号: 305040
• 分子式: C20H30O3
• 平均质量: 318.4504
• 单一同位素质量: 318.21949482
• SMILES: C1C[C@@]2([C@@H]3[C@@](C1)([C@H]1[C@]4(CC3)C[C@]([C@@H](CC1)C4)(O)C)COC2=O)C
• Canonical SMILES: O=C1OC[C@]23[C@@H]([C@@]1(C)CCC2)CC[C@]12[C@H]3CC[C@@H](C1)[C@](C2)(C)O
• InChI: InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13?,14-,15-,17-,18-,19+,20+/m1/s1
• InChIKey: KLMZPLYXGZZBCX-CGCXXATPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.1^5,^8.0^1,^1^1.0^2,^8]nonadecan-13-one
• IUPAC传统名: (1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.1^5,^8.0^1,^1^1.0^2,^8]nonadecan-13-one
• 别名: Antriptolactone; 16-Hydroxy-19,20-kauranolide; Tripterifordin

登记号

• CAS号: 139122-81-9

理论计算性质

• Acid pKa: 19.845156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2239692
• LogD (pH = 7.4): 3.2239692
• Log P: 3.2239692
• 摩尔折射率: 87.5507 cm^3
• 极化性: 35.307037 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder