(2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

• ChemBase编号: 5648
• 分子式: C20H22O4
• 平均质量: 326.38628
• 单一同位素质量: 326.15180918
• SMILES: c1(cc(c2O[C@H]([C@H]3CCC[C@H]3c2c1)c1ccc(O)cc1)COC)O
• Canonical SMILES: COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CCC1
• InChI: InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
• InChIKey: RHQLNMNKTIOREN-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
• IUPAC传统名: (2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
• 别名: (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

登记号

• PubChem SID: 99444491; 160969075
• PubChem CID: 9927355

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9856863
• LogD (pH = 7.4): 3.9805043
• Log P: 3.9857526
• 摩尔折射率: 92.0625 cm^3
• 极化性: 35.68221 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.31374

ALOGPS 2.1

• Log P: 3.73
• LOG S: -4.41
• 溶解度: 1.28e-02 g/l

详细说明

DrugBank - DB08020

Drug information: experimental