(S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chro...

基本信息

化学结构

分子式

C₂₈H₃₄O₁₅

分子量

610.56056

精确质量

610.18977039

电荷

InChI

InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1

InChIKey

QUQPHWDTPGMPEX-SGHBVPQBSA-N

Canonic Smiles

COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O

Isomeric Smiles

c12C(=O)C[C@H](Oc1cc(OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)O)cc2O)c1cc(c(cc1)OC)O

计算属性

JChem

Acid pKa

9.513047

质子受体

质子供体

LogD (pH = 5.5)

-0.31459883

LogD (pH = 7.4)

-0.31787366

Log P

-0.314557

摩尔折射率

140.767

极化性

56.677265

极化表面积

234.29

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

(S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroma n-4-one

IUPAC标准名

(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

IUPAC传统名

hesperidin

名称和标识

数据登录号

PubChem CID

16394497

PubChem SID

162107518

数据登录号

化合物性质

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