3',3'-Dichloro-8-O-methyldiaporthin
PubChem CID
21581433
Structure
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
Chemical Structure Depiction
3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
MOLWVPJZUNCMGV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
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)
C14H14Cl2O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
MoNA ID
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
MoNA ID
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
MoNA ID
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
MoNA ID
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
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-onehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27MOLWVPJZUNCMGV-UHFFFAOYSA-N%27)
- Wikidata3',3'-Dichloro-8-O-methyldiaporthinhttps://www.wikidata.org/wiki/Q126612543
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
CONTENTS