Also known as: 68539-16-2, 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, (-)-2,3:4,6-di-o-isopropylidene-2-keto-l-gulonic acid monohydrate, Dikegulac monohydrate, (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

Molecular Formula

C₁₂H₂₀O₈

Molecular Weight

292.28 g/mol

InChI Key

ZFQRGFMVXLSLKZ-QCILGFJPSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(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

2.1.2 InChI

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

2.1.3 InChI Key

ZFQRGFMVXLSLKZ-QCILGFJPSA-N

2.1.4 Canonical SMILES

CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)C(=O)O)C.O

2.1.5 Isomeric SMILES

CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)O)C.O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 68539-16-2

2. 2,3:4,6-di-o-isopropylidene-2-keto-l-gulonicacidmonohydrate

3. (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

4. (-)-2,3:4,6-di-o-isopropylidene-2-keto-l-gulonic Acid Monohydrate

5. Dikegulac Monohydrate

6. (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

7. Mfcd00150517

8. 2,3:4,6-di-o-isopropylidene-2-keto-l-gulonic Acid

9. Schembl2062735

10. Amy40592

11. Akos015892738

12. As-10325

13. Cs-0017944

14. F20377

15. W-203261

16. W-203523

17. (-)-2,3:4,6-di-o-isoproyplidene-2-keto-l-gulonic Acid Monohydrate

18. (-)-2,3:4,6-di-o-isopropylidene-2-keto-l-gulonic Acid Monohydrate, 98%

19. (−)-2,3:4,6-di-o-isopropylidene-2-keto-l-gulonic Acid Monohydrate

20. 2,3:4,6-bis-o-(1-methylethylidene)-

21. A-l-xylo-2-hexulofuranosonic Acid Hydrate (1:1)

22. A-l-xylo-2-hexulofuranosonic Acid,2,3:4,6-bis-o-(1-methylethylidene)-, Hydrate (1:1)

23. (3ar,4as,8ar,8bs)-2,2,7,7-tetramethyl-4a,5,8a,8b-tetrahydro-[1,3]dioxolo[3,4]furo[1,3-d][1,3]dioxine-3a-carboxylic Acid;hydrate

2.3 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₀O₈
Molecular Weight	292.28 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	1
Exact Mass	292.11581759 g/mol
Monoisotopic Mass	292.11581759 g/mol
Topological Polar Surface Area	84.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	418
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Dikegulac Monohydrate

Dikegulac monohydrate

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