7-{[(2Z)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

• ChemBase编号: 207350
• 分子式: C24H30O4
• 平均质量: 382.4926
• 单一同位素质量: 382.21440944
• SMILES: C1([C@H](C(=C)CC[C@H]1O)CC/C(=C\COc1cc2oc(=O)ccc2cc1)/C)(C)C
• Canonical SMILES: C/C(=C/COc1ccc2c(c1)oc(=O)cc2)/CC[C@H]1C(=C)CC[C@H](C1(C)C)O
• InChI: InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13-/t20-,22+/m0/s1
• InChIKey: XXKXCRGLMFAXTK-BPARRACBSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2Z)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one
• IUPAC传统名: 7-{[(2Z)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one

登记号

• PubChem SID: 164263260
• PubChem CID: 7092959

理论计算性质

• Acid pKa: 19.5757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7732677
• LogD (pH = 7.4): 4.773268
• Log P: 4.773268
• 摩尔折射率: 112.3477 cm^3
• 极化性: 43.40778 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds