CAS 13241-33-3|7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one|7-{[4,5-dihydro...

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

InChIKey

TWAZWVPPDIUVOD-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(Oc2cc(O)c3c(c2)OC(CC3=O)c2cc(O)cc(c2)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

Isomeric Smiles

COc1cc(cc(O)c1)C1CC(=O)c2c(O1)cc(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)cc2O

计算属性

JChem

Acid pKa

9.203239

质子受体

质子供体

LogD (pH = 5.5)

-0.31464243

LogD (pH = 7.4)

-0.32130903

Log P

-0.314557

摩尔折射率

140.767

极化性

56.675926

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

IUPAC标准名

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

IUPAC传统名

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

别名

NEOHESPERIDIN

名称和标识

数据登录号

EC号

CAS号

PubChem CID

PubChem SID