methyl 3-[(1S,2S,6S)-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate

• ChemBase编号: 185603
• 分子式: C25H30O5
• 平均质量: 410.5027
• 单一同位素质量: 410.20932406
• SMILES: [C@@]1([C@H](C(=CC[C@H]1C(=C)C)C)COc1cc2oc(=O)ccc2cc1)(CCC(=O)OC)C
• Canonical SMILES: COC(=O)CC[C@]1(C)[C@@H](COc2ccc3c(c2)oc(=O)cc3)C(=CC[C@H]1C(=C)C)C
• InChI: InChI=1S/C25H30O5/c1-16(2)20-10-6-17(3)21(25(20,4)13-12-23(26)28-5)15-29-19-9-7-18-8-11-24(27)30-22(18)14-19/h6-9,11,14,20-21H,1,10,12-13,15H2,2-5H3/t20-,21-,25-/m0/s1
• InChIKey: OAUDKNYNNMXLHJ-WATLYSKOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1S,2S,6S)-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate
• IUPAC传统名: methyl 3-[(1S,2S,6S)-1,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate

登记号

• PubChem SID: 164241513
• PubChem CID: 11873103

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5942283
• LogD (pH = 7.4): 4.5942283
• Log P: 4.5942283
• 摩尔折射率: 117.2913 cm^3
• 极化性: 45.391254 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds