(4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarboxylic acid dimethyl ester
PubChem CID
688156
Structure
Molecular Formula
Synonyms
- 37031-30-4
- (4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarboxylic acid dimethyl ester
- (+)-Dimethyl 2,3-O-isopropylidene-D-tartrate
- (4S,5S)-Dimethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
- Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
Molecular Weight
218.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-07
- Modify:2025-01-11
Chemical Structure Depiction
dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5-6H,1-4H3/t5-,6-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ROZOUYVVWUTPNG-WDSKDSINSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1(O[C@@H]([C@H](O1)C(=O)OC)C(=O)OC)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H14O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 37031-30-4
- (4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarboxylic acid dimethyl ester
- (+)-Dimethyl 2,3-O-isopropylidene-D-tartrate
- (4S,5S)-Dimethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
- Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
- 2,3-O-Isopropylidene-D-tartaric Acid, Dimethyl Ester
- (+)-Dimethyl-2,3-o-isopropylidene-d-tartrate
- MFCD00040504
- (+)-Dimethyl 2,3-o-isopropylidene tartrate
- Dimethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate #
- SCHEMBL10266772
- DTXSID001169504
- AKOS030632709
- CS-W014798
- I0474
- (+)-Dimethyl-2,3-O-isopropylidine-D-tartrate
- D91161
- Dimethyl (+)-2,3-O-Isopropylidene-D-tartrate
- J-640441
- J-800409
- (+)-Dimethyl 2,3-O-isopropylidene-D-tartrate, 98%
- (+)-2,3-O-Isopropylidene-D-tartaric Acid Dimethyl Ester
- (4S,5S)-Dimethyl2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
- 4,5-dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
218.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
218.07903816 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
218.07903816 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
71.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
246
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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 2021.10.14)
Source of Sample
Fluka AG, Buchs, Switzerland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
NIST Number
237702
Library
Main library
Total Peaks
120
m/z Top Peak
203
m/z 2nd Highest
43
m/z 3rd Highest
159
Thumbnail
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 Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
New Zealand EPA Inventory of Chemical Status
1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, dimethyl ester, (4S,5S)-: Does not have an individual approval but may be used under an appropriate group standard
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ROZOUYVVWUTPNG-WDSKDSINSA-N
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ROZOUYVVWUTPNG-ZBHICJROSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylatehttps://commonchemistry.cas.org/detail?cas_rn=37031-30-4
- EPA DSSTox4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylatehttps://comptox.epa.gov/dashboard/DTXSID001169504
- New Zealand Environmental Protection Authority (EPA)LICENSEThis work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.https://www.epa.govt.nz/about-this-site/general-copyright-statement/1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, dimethyl ester, (4S,5S)-https://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
- Japan Chemical Substance Dictionary (Nikkaji)
- Nature Chemistry
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law(+)-Dimethyl 2,3-O-isopropylidene-D-tartratehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase(4S,5S)-2,2-DIMETHYL-1,3-DIOXOLANE-4,5-DICARBOXYLIC ACID,DIMETHYL ESTERhttps://spectrabase.com/spectrum/8seNS3tgSam(+)-Dimethyl 2,3-O-isopropylidene-D-tartratehttps://spectrabase.com/spectrum/1XmhBWp8FhH(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid, dimethyl esterhttps://spectrabase.com/spectrum/ERveLLxva9Q(+)-Dimethyl 2,3-O-isopropylidene-D-tartratehttps://spectrabase.com/spectrum/B1G4JgjPoVE(4S,5S)-2,2-DIMETHYL-1,3-DIOXOLANE-4,5-DICARBOXYLIC ACID, DIMETHYL ESTERhttps://spectrabase.com/spectrum/AxLfn6jQQOI(+)-Dimethyl 2,3-O-isopropylidene-D-tartratehttps://spectrabase.com/spectrum/44vBxrJ1yoa1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, dimethyl ester, (4S-trans)-https://spectrabase.com/spectrum/1QvidQDD4Ye1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, dimethyl ester, (4S-trans)-https://spectrabase.com/spectrum/H1bd4P4f85v(+)-Dimethyl 2,3-O-isopropylidene-D-tartratehttps://spectrabase.com/spectrum/9MRyGUJ70GJ
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389766139https://pubchem.ncbi.nlm.nih.gov/substance/389766139SID 391176070https://pubchem.ncbi.nlm.nih.gov/substance/391176070
CONTENTS