S-trione

Chemistry, 12 End Use API, 13 Related Intermediates

Manufacturers/Suppliers

12 Suppliers

12 Suppliers

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

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 Formula	C₁₃H₁₃NO₅
Molecular Weight	263.25 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.9
Heavy Atom Count	19
Formal Charge	0
Complexity	574
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1