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Hydromorphone, TMS derivative

PubChem CID
632118
Structure
Hydromorphone, TMS derivative_small.png
Hydromorphone, TMS derivative_3D_Structure.png
Molecular Formula
Synonyms
  • Hydromorphone, O-TMS
  • Hydromorphone, mono-TMS
  • Hydromorphone, TMS derivative
  • OTAGLWYPCUBLAU-UHFFFAOYSA-N
  • Hydromorphone, trimethylsilyl ether
Molecular Weight
357.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Hydromorphone, TMS derivative.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-9-trimethylsilyloxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C20H27NO3Si/c1-21-10-9-20-13-6-7-15(22)19(20)23-18-16(24-25(2,3)4)8-5-12(17(18)20)11-14(13)21/h5,8,13-14,19H,6-7,9-11H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CN1CCC23C4C1CC5=C2C(=C(C=C5)O[Si](C)(C)C)OC3C(=O)CC4
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C20H27NO3Si
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
357.5 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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
357.17602026 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
357.17602026 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
38.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
590
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
4
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)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Standard non-polar
2499.2
Semi-standard non-polar
2570.8

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
352954
Library
Main library
Total Peaks
311
m/z Top Peak
357
m/z 2nd Highest
73
m/z 3rd Highest
300
Thumbnail
Thumbnail
2 of 3
View All
NIST Number
335014
Library
Replicate library
Total Peaks
292
m/z Top Peak
357
m/z 2nd Highest
73
m/z 3rd Highest
300
Thumbnail
Thumbnail

6 Information Sources

CONTENTS