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Cl-4757 ditbdms

PubChem CID
91696471
Structure
Cl-4757 ditbdms_small.png
Cl-4757 ditbdms_3D_Structure.png
Molecular Formula
Synonyms
  • Cl-4757 ditbdms
  • BSEOXDMRMATYQC-UHFFFAOYSA-N
  • 3-Benzyl 2-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate ditbdms
Molecular Weight
615.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-04-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cl-4757 ditbdms.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-O-benzyl 2-O-ethyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclohexylpyrrole-2,3-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C33H53NO6Si2/c1-12-37-31(36)27-26(30(35)38-23-24-19-15-13-16-20-24)28(39-41(8,9)32(2,3)4)29(40-42(10,11)33(5,6)7)34(27)25-21-17-14-18-22-25/h13,15-16,19-20,25H,12,14,17-18,21-23H2,1-11H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CCOC(=O)C1=C(C(=C(N1C2CCCCC2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OCC3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C33H53NO6Si2
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
615.9 g/mol
Reference
Computed by PubChem 2.1 (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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
615.34114148 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
615.34114148 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
76Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
899
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
332569
Library
Main library
Total Peaks
463
m/z Top Peak
73
m/z 2nd Highest
91
m/z 3rd Highest
524
Thumbnail
Thumbnail

6 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    3-Benzyl 2-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate ditbdms
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS