CAS 17455-25-3|2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0^{15,20}]octatriaconta-1(34),15(20),16,18,35,37-hexaene|2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0^{15,20}]octatriaconta-1(...

基本信息

化学结构

分子式

C₂₈H₄₀O₁₀

分子量

536.6112

精确质量

536.26214748

电荷

InChI

InChI=1S/C28H40O10/c1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26/h1-8H,9-24H2

InChIKey

MXCSCGGRLMRZMF-UHFFFAOYSA-N

Canonic Smiles

O1CCOCCOc2ccccc2OCCOCCOCCOCCOc2c(OCCOCC1)cccc2

Isomeric Smiles

c12c(cccc1)OCCOCCOCCOCCOc1c(OCCOCCOCCOCCO2)cccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.6909037

LogD (pH = 7.4)

2.6909037

Log P

2.6909037

摩尔折射率

140.2918

极化性

55.588036

极化表面积

92.3

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

IUPAC标准名

2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0^{15,20}]octatriaconta-1(34),15(20),16,18,35,37-hexaene 2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0¹⁵,²⁰]octatriaconta-1(38),15,17,19,34,36-hexaene

IUPAC传统名

别名

Dibenzo-30-crown-10Dibenzo-30-crown-10-ether2,3,17,18-双苯并-1,4,7,10,13,16,19,22,25,28-十氧环三十-2,17-二烯二苯并-30-冠-10Dibenzo-30-crown-102,3,17,18-Dibenzo-1,4,7,10,13,16,19,22,25,28-decaoxacyclotriaconta-2,17-diene

名称和标识

数据登录号

CAS号

MDL号

PubChem CID

Beilstein号

PubChem SID