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Also known as: 110351-94-5, (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10-trione, (4s)-4-ethyl-7,8-dihydro-4-hydroxy-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione, (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione, Mfcd09833229, Yz4s6c3gb5
Molecular Formula
C13H13NO5
Molecular Weight
263.25  g/mol
InChI Key
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
FDA UNII
YZ4S6C3GB5

S-trione
1 2D Structure

S-trione

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10-trione
2.1.2 InChI
InChI=1S/C13H13NO5/c1-2-13(18)8-5-9-10(15)3-4-14(9)11(16)7(8)6-19-12(13)17/h5,18H,2-4,6H2,1H3/t13-/m0/s1
2.1.3 InChI Key
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
2.1.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CCC(=O)C3=C2)O
2.1.5 Isomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CCC(=O)C3=C2)O
2.2 Other Identifiers
2.2.1 UNII
YZ4S6C3GB5
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 110351-94-5

2. (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10-trione

3. (4s)-4-ethyl-7,8-dihydro-4-hydroxy-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione

4. (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione

5. Mfcd09833229

6. Yz4s6c3gb5

7. Schembl614060

8. Dtxsid30436954

9. Cs-b1681

10. Ex-a4321

11. Akos005145923

12. 1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione, 4-ethyl-7,8-dihydro-4-hydroxy-, (4s)-

13. S10949

14. Ds-14808

15. (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10(4h)trione

16. (s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano-[3,4-f]indolizine-3,6,10(4h)-trione

17. (s)-4-ethyl-7,8-dihydro-4-hydroxy-1h-pyrano-[3,4-f]indolizine-3,6,10(4h)-trione

18. 1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione,4-ethyl-7,8-dihydro-4-hydroxy-,(4s)-

19. 4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione, (s)-

20. (4s)-4-ethyl-4-hydroxy-1h,3h,4h,6h,7h,8h,10h-pyrano[3,4-f]indolizine-3,6,10-trione

21. (4s)-4alpha-ethyl-7,8-dihydro-4beta-hydroxy-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 263.25 g/mol
Molecular Formula C13H13NO5
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area83.9
Heavy Atom Count19
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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