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3',3'-Dichloro-8-O-methyldiaporthin

PubChem CID
21581433
Structure
3',3'-Dichloro-8-O-methyldiaporthin_small.png
3',3'-Dichloro-8-O-methyldiaporthin_3D_Structure.png
Molecular Formula
Synonyms
  • 3',3'-Dichloro-8-O-methyldiaporthin
  • 267881-26-5
  • AKOS040735163
  • NS00097430
  • 3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one
Molecular Weight
333.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3',3'-Dichloro-8-O-methyldiaporthin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C14H14Cl2O5/c1-19-8-3-7-4-9(5-10(17)13(15)16)21-14(18)12(7)11(6-8)20-2/h3-4,6,10,13,17H,5H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

MOLWVPJZUNCMGV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

COC1=CC(=C2C(=C1)C=C(OC2=O)CC(C(Cl)Cl)O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H14Cl2O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.3.2 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
333.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
332.0218289 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
332.0218289 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
65 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
412
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2010.01.29)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
333.0286
Instrument
Agilent 6530 Q-TOF
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
40 V
Retention Time
4.2887
Top 5 Peaks

191.0690 100

149.0588 95.77

163.0741 91.58

177.0541 44.15

145.0639 25.20

Thumbnail
Thumbnail
2 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
333.0286
Instrument
Agilent 6530 Q-TOF
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
20 V
Retention Time
4.2887
Top 5 Peaks

333.0290 100

191.0699 30.95

315.0181 10.16

205.0494 9.64

287.0231 6.09

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4.1.2 Other MS

1 of 3
View All
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
333.0291054
Ionization Mode
positive
Retention Time
3.895677427
Top 5 Peaks

191.070521 0.38

315.019346 0.12

205.049859 0.10

287.02437 0.07

221.081584 0.06

Thumbnail
Thumbnail
2 of 3
View All
MS Category
Experimental
MS Type
Other
Precursor Type
[M+H]+
Top 5 Peaks

205.06599494822422 0.06

115.05870443434091 0.06

191.08238232464626 0.05

163.0846734343409 0.05

105.06174843434091 0.04

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6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 NORMAN Suspect List Exchange Classification

9 Information Sources

CONTENTS