2,3:4,6-Di-o-isopropylidene-2-keto-L-gulonic acid monohydrate
PubChem CID
16211407
Structure
Molecular Formula
Synonyms
- 68539-16-2
- 2,3:4,6-Di-o-isopropylidene-2-keto-L-gulonic acid monohydrate
- (-)-2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acid monohydrate
- 2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonicacidmonohydrate
- (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid;hydrate
Molecular Weight
292.28 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Component Compounds
Dates
- Create:2007-07-12
- Modify:2025-01-11
Chemical Structure Depiction
3D Conformer of Parent
(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid;hydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H18O7.H2O/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);1H2/t6-,7+,8-,12+;/m0./s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
ZFQRGFMVXLSLKZ-QCILGFJPSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)O)C.O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H20O8
Computed by PubChem 2.2 (PubChem release 2024.11.20)
68539-16-2
- 68539-16-2
- 2,3:4,6-Di-o-isopropylidene-2-keto-L-gulonic acid monohydrate
- (-)-2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acid monohydrate
- 2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonicacidmonohydrate
- (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid;hydrate
- Dikegulac monohydrate
- 60481-94-9
- MFCD00150517
- (3aS,3bR,7aS,8aR)-2,2,5,5-tetramethyltetrahydro-3aH-[1,3]dioxolo[4',5':4,5]furo[3,2-d][1,3]dioxine-8a-carboxylic acid hydrate
- 2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acid
- SCHEMBL2062735
- AKOS015892738
- AS-10325
- CS-0017944
- F20377
- W-203261
- W-203523
- (-)-2,3:4,6-Di-O-isoproyplidene-2-keto-L-gulonic acid monohydrate
- (-)-2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acid monohydrate, 98%
- 2,3:4,6-bis-O-(1-methylethylidene)-|A-L-xylo-2-Hexulofuranosonic acid hydrate (1:1)
- a-L-xylo-2-Hexulofuranosonic acid,2,3:4,6-bis-O-(1-methylethylidene)-, hydrate (1:1)
- a-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-, monohydrate (9CI); 7H-1,3-Dioxolo[4,5]furo[3,2-d][1,3]dioxin, a-L-xylo-2-hexulofuranosonic acid deriv.; 2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acid monohydrate;a-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-, hydrate (1:1)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
292.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
292.11581759 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
292.11581759 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
84.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
418
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
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
2
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.
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
New Zealand EPA Inventory of Chemical Status
.alpha.-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-, monohydrate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZFQRGFMVXLSLKZ-QCILGFJPSA-N
- 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/.alpha.-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-, monohydratehttps://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
- SpectraBase2,3:4,6-DI-O-ISOPROPYLIDENE-alpha-L-xylo-2-HEXULOFURANOSONIC ACID,MONOHYDRATEhttps://spectrabase.com/spectrum/2OkMEqb4E8W(-)-2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acid monohydratehttps://spectrabase.com/spectrum/6IqMxNA6XFU(-)-2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acid monohydratehttps://spectrabase.com/spectrum/BPHbhrxXclo
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 396965342https://pubchem.ncbi.nlm.nih.gov/substance/396965342
CONTENTS