(1S,1'S,6R,6'S,9'R,10'R)-5,5,10'-trimethyl-2,2',11'-trioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-3-ene-6-carbaldehyde

• ChemBase编号: 304074
• 分子式: C20H24O5
• 平均质量: 344.40156
• 单一同位素质量: 344.16237387
• SMILES: C1=CC(=O)[C@@]2([C@@H](C1(C)C)C=O)COC(=O)[C@]13[C@H]2CC[C@@H](C1)[C@H](C3=O)C
• Canonical SMILES: O=C[C@@H]1C(C)(C)C=CC(=O)[C@@]21COC(=O)[C@]13[C@H]2CC[C@@H](C1)[C@H](C3=O)C
• InChI: InChI=1S/C20H24O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,9,11-14H,4-5,8,10H2,1-3H3/t11-,12?,13-,14-,19+,20+/m1/s1
• InChIKey: NTFGUZQAIRRLSN-PEWJFJBSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,1'S,6R,6'S,9'R,10'R)-5,5,10'-trimethyl-2,2',11'-trioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^1,^6]dodecan]-3-ene-6-carbaldehyde
• IUPAC传统名: (1S,1'S,6R,6'S,9'R,10'R)-5,5,10'-trimethyl-2,2',11'-trioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^1,^6]dodecan]-3-ene-6-carbaldehyde
• 别名: Epieriocalyxin A

登记号

• CAS号: 191545-24-1

理论计算性质

• Acid pKa: 15.19077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6992357
• LogD (pH = 7.4): 2.6992354
• Log P: 2.6992357
• 摩尔折射率: 90.9423 cm^3
• 极化性: 35.436085 Å^3
• 极化表面积: 77.51 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: Powder