3-{2-[(6aR,7S,8R,10aS)-7,8-dimethyl-3-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]ethyl}-5-methoxy-2,5-dihydrofuran-2-one

• ChemBase编号: 306285
• 分子式: C21H28O5
• 平均质量: 360.44402
• 单一同位素质量: 360.193674
• SMILES: C1C=C2[C@]3([C@H](C1)[C@]([C@@H](CC3)C)(CCC1=CC(OC1=O)OC)C)COC2=O
• Canonical SMILES: COC1C=C(C(=O)O1)CC[C@@]1(C)[C@H](C)CC[C@@]23[C@@H]1CCC=C3C(=O)OC2
• InChI: InChI=1S/C21H28O5/c1-13-7-10-21-12-25-19(23)15(21)5-4-6-16(21)20(13,2)9-8-14-11-17(24-3)26-18(14)22/h5,11,13,16-17H,4,6-10,12H2,1-3H3/t13-,16-,17?,20+,21-/m1/s1
• InChIKey: CWRSOQZLIYAURI-QHZMMHQPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(6aR,7S,8R,10aS)-7,8-dimethyl-3-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]ethyl}-5-methoxy-2,5-dihydrofuran-2-one
• IUPAC传统名: 3-{2-[(6aR,7S,8R,10aS)-7,8-dimethyl-3-oxo-1H,5H,6H,6aH,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]ethyl}-5-methoxy-5H-furan-2-one
• 别名: 15-Methoxymkapwanin

登记号

• CAS号: 1309920-99-7

理论计算性质

• Acid pKa: 15.526325
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2785025
• LogD (pH = 7.4): 4.2785025
• Log P: 4.2785025
• 摩尔折射率: 97.1321 cm^3
• 极化性: 38.251488 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder