(1R,2R,6S,8aR,10aR)-5-formyl-6-hydroxy-8a,10a-dimethyl-3-oxo-1-(propan-2-yl)-1H,2H,3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-2-yl acetate

• ChemBase编号: 127624
• 分子式: C22H30O5
• 平均质量: 374.4706
• 单一同位素质量: 374.20932406
• SMILES: O=CC1=C2C=C3C(=O)[C@H](OC(=O)C)[C@@H]([C@]3(CC[C@@]2(CC[C@@H]1O)C)C)C(C)C
• Canonical SMILES: O=CC1=C2C=C3C(=O)[C@@H]([C@@H]([C@]3(CC[C@@]2(CC[C@@H]1O)C)C)C(C)C)OC(=O)C
• InChI: InChI=1S/C22H30O5/c1-12(2)18-20(27-13(3)24)19(26)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10-12,17-18,20,25H,6-9H2,1-5H3/t17-,18-,20+,21-,22-/m0/s1
• InChIKey: KCPNSIPCHJTGHJ-MYHSIESUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,8aR,10aR)-5-formyl-6-hydroxy-8a,10a-dimethyl-3-oxo-1-(propan-2-yl)-1H,2H,3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-2-yl acetate
• IUPAC传统名: guanacastepene A
• 别名: Guanacastepene A

登记号

• CAS号: 263357-41-1
• PubChem SID: 162221942
• PubChem CID: 10384802
• Chemspider ID: 8560244
• 维基百科标题: Guanacastepene_A

理论计算性质

• Acid pKa: 14.397051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5002098
• LogD (pH = 7.4): 2.5002098
• Log P: 2.5002098
• 摩尔折射率: 102.7976 cm^3
• 极化性: 40.123962 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true