4-[5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-11-en-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 220931
• 分子式: C23H32O4
• 平均质量: 372.49778
• 单一同位素质量: 372.2300595
• SMILES: C12=CCC(C1(CCC1C3(C(CCC21)CC(CC3)O)CO)C)C1=CC(=O)OC1
• Canonical SMILES: OCC12CCC(CC1CCC1C2CCC2(C1=CCC2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H32O4/c1-22-8-7-20-17(3-2-15-11-16(25)6-9-23(15,20)13-24)19(22)5-4-18(22)14-10-21(26)27-12-14/h5,10,15-18,20,24-25H,2-4,6-9,11-13H2,1H3
• InChIKey: NPHZDPBQJSJRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-11-en-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-11-en-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164276841
• PubChem CID: 42648700

理论计算性质

• Acid pKa: 7.122814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4521325
• LogD (pH = 7.4): 2.0019212
• Log P: 2.46235
• 摩尔折射率: 104.8142 cm^3
• 极化性: 40.969826 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds