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(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

PubChem CID
12310197
Structure
(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one_small.png
(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one_3D_Structure.png
Molecular Formula
Synonyms
  • 72749-01-0
  • (5R)-5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)DECAN-3-ONE
  • MEGxp0_001213
  • SCHEMBL17368634
  • ACon1_001074
Molecular Weight
294.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-07
  • Modify:
    2025-01-25
Description
(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one is a beta-hydroxy ketone, a monomethoxybenzene and a member of phenols.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NLDDIKRKFXEWBK-CQSZACIVSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCC[C@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H26O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
294.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
294.18310931 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
294.18310931 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
66.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
293
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2011.04.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 LC-MS

1 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
M-H
Precursor m/z
333.1651426993761
Instrument
Thermo Finnigan LTQ
Instrument Type
Linear Ion Trap
Ionization Mode
positive
Collision Energy
35
Top 5 Peaks

225.85 74.58

193.92 53.24

255.35 45.84

315.19 30.90

285.91 9.39

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2 of 3
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MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
M-H
Precursor m/z
293.1923563639323
Instrument
Thermo Finnigan LTQ
Instrument Type
Linear Ion Trap
Ionization Mode
negative
Collision Energy
35
Top 5 Peaks

177.99 100

189.09 6.15

159.97 6.15

249.06 4.66

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4.2.2 Other MS

1 of 3
View All
MoNA ID
MS Category
Experimental
MS Type
Other
Precursor Type
[M+Na]+
Top 5 Peaks

77.0383775378679 0.06

65.0371855378679 0.06

159.0419481103182 0.06

217.08306938064476 0.04

91.0524365378679 0.04

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2 of 3
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MoNA ID
MS Category
Experimental
MS Type
Other
Precursor Type
[M+NH4]+
Top 5 Peaks

54.02985056926782 9.85

202.07497682380205 9.85

58.061231569267825 9.85

159.11003150912865 9.45

113.03590156926782 9.45

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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

7.5 Chemical-Gene Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEBI Ontology

9.2 EPA DSSTox Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone
    https://commonchemistry.cas.org/detail?cas_rn=72749-01-0
  2. EPA DSSTox
    (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
    https://comptox.epa.gov/dashboard/DTXSID70487228
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. ChEBI
    (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:181480
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  6. SpectraBase
  7. Wikidata
    (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
    https://www.wikidata.org/wiki/Q82329181
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS