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Tetra-5-anisyl-1,2,4-trioxacyclopentan

PubChem CID
129655984
Structure
Tetra-5-anisyl-1,2,4-trioxacyclopentan_small.png
Tetra-5-anisyl-1,2,4-trioxacyclopentan_3D_Structure.png
Molecular Formula
Synonyms
tetra-5-anisyl-1,2,4-trioxacyclopentan
Molecular Weight
556.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-09-13
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tetra-5-anisyl-1,2,4-trioxacyclopentan.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3,5,5-tetrakis[(3-methoxyphenyl)methyl]-1,2,4-trioxolane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C34H36O7/c1-35-29-13-5-9-25(17-29)21-33(22-26-10-6-14-30(18-26)36-2)39-34(41-40-33,23-27-11-7-15-31(19-27)37-3)24-28-12-8-16-32(20-28)38-4/h5-20H,21-24H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NVIAQYCSYXLBNU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

COC1=CC=CC(=C1)CC2(OC(OO2)(CC3=CC(=CC=C3)OC)CC4=CC(=CC=C4)OC)CC5=CC(=CC=C5)OC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C34H36O7
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
556.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
556.24610348 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
556.24610348 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
64.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
662
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Literature

5.1 Consolidated References

5.2 Springer Nature References

6 Information Sources

CONTENTS