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(...

General Information

Structure

Molecular Formula

C₂₈H₄₀O₁₀

Molecular Mass

536.6112

Exact Mass

536.26214748

Charge

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6909037

LogD (pH = 7.4)

2.6909037

Log P

2.6909037

Molar Refractivity

140.2918

Polarizability

55.588036

Polar Surface Area

92.3

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Dibenzo-30-crown-10Dibenzo-30-crown-10-ether2,3,17,18-Dibenzo-1,4,7,10,13,16,19,22,25,28-decaoxacyclotriaconta-2,17-diene2,3,17,18-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-10

IUPAC name

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 Traditional name

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

Beilstein Number

PubChem SID