CAS 1103738-19-7

1 2D Structure

CAS 1103738-19-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aS,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-morpholin-4-ylmethanone

2.1.2 InChI

InChI=1S/C12H19NO6/c1-12(2)18-9-7(14)8(17-11(9)19-12)10(15)13-3-5-16-6-4-13/h7-9,11,14H,3-6H2,1-2H3/t7-,8-,9+,11+/m1/s1

2.1.3 InChI Key

ZHDDJWFZDNKWIC-REIXXSIJSA-N

2.1.4 Canonical SMILES

CC1(OC2C(C(OC2O1)C(=O)N3CCOCC3)O)C

2.1.5 Isomeric SMILES

CC1(O[C@H]2[C@@H]([C@@H](O[C@H]2O1)C(=O)N3CCOCC3)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1103738-19-7

2. Lx-4211 Intermediate

3. D-xylo-pentodialdo-5,2-furanose, 4,5-o-(1-methylethylidene)-1-c-4-morpholinyl-,(5s)-

4. [(3as,5r,6s,6as)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-morpholin-4-ylmethanone

5. Mfcd25977365

6. Lx-4211 Inermediate

7. Schembl1935818

8. D-xylo-pentodialdo-5,2-furanose

9. Zhddjwfzdnkwic-reixxsijsa-n

10. Amy12385

11. Cs-m2126

12. Ex-a1776

13. Akos030632836

14. (3as,5r,6s,6as)-[6-hydroxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl]-(morpholino)methanone

15. Ac-29956

16. Ds-19506

17. A903458

18. ((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyl Tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)(morpholino)methanone

19. ((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-morpholin-4-yl-methanone

20. ((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)(morpholino)methanone

2.3 Create Date

2009-04-06

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉NO₆
Molecular Weight	273.28 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	77.5
Heavy Atom Count	19
Formal Charge	0
Complexity	367
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	1

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