(4R,11aS)-4-hydroxy-6,10-dimethyl-3-(piperidin-1-ylmethyl)-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

• ChemBase编号: 184223
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C1(C(=O)O[C@@H]2C1[C@@H](C=C(CCC=C(C2)C)C)O)CN1CCCCC1
• Canonical SMILES: CC1=CCCC(=C[C@H](C2[C@H](C1)OC(=O)C2CN1CCCCC1)O)C
• InChI: InChI=1S/C20H31NO3/c1-14-7-6-8-15(2)12-18-19(17(22)11-14)16(20(23)24-18)13-21-9-4-3-5-10-21/h8,11,16-19,22H,3-7,9-10,12-13H2,1-2H3/b14-11+,15-8-/t16?,17-,18+,19?/m1/s1
• InChIKey: PBRLWNMMGXHHMD-HGBMHYRQSA-N

名称和登记号

名称

• IUPAC标准名: (4R,11aS)-4-hydroxy-6,10-dimethyl-3-(piperidin-1-ylmethyl)-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one
• IUPAC传统名: (4R,11aS)-4-hydroxy-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

登记号

• PubChem SID: 164240133
• PubChem CID: 16395917

理论计算性质

• LogD (pH = 7.4): 0.9062881
• Log P: 2.6076918
• 摩尔折射率: 97.3572 cm^3
• 极化性: 37.806057 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.459697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63912195

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds