CAS 1335210-24-6

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Also known as: 1335210-24-6, (3s,11ar)-6-methoxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-d]pyrido[1,2-a]pyrazine-8-carboxylic acid, (3r,6s)-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid, Schembl12319716, Mfcd29059071, Zinc199892441

Molecular Formula

C₁₃H₁₄N₂O₆

Molecular Weight

294.26 g/mol

InChI Key

HOMFUTHISIHOLS-POYBYMJQSA-N

1 2D Structure

CAS 1335210-24-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,6S)-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid

2.1.2 InChI

InChI=1S/C13H14N2O6/c1-6-5-21-8-4-14-3-7(13(18)19)10(16)11(20-2)9(14)12(17)15(6)8/h3,6,8H,4-5H2,1-2H3,(H,18,19)/t6-,8+/m0/s1

2.1.3 InChI Key

HOMFUTHISIHOLS-POYBYMJQSA-N

2.1.4 Canonical SMILES

CC1COC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)O)OC

2.1.5 Isomeric SMILES

C[C@H]1CO[C@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1335210-24-6

2. (3s,11ar)-6-methoxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-d]pyrido[1,2-a]pyrazine-8-carboxylic Acid

3. (3r,6s)-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic Acid

4. Schembl12319716

5. Mfcd29059071

6. Zinc199892441

7. (3s,11ar)-3-methyl-6-(methyloxy)-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxylic Acid

8. Ac-30859

9. Ds-12373

10. Cs-0158161

11. F11512

12. (3 S,11ar)-3-methyl-6-(methyloxy)-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxylic Acid

13. (3s,11ar)-6-methoxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxylicacid

2.3 Create Date

2012-04-02

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄N₂O₆
Molecular Weight	294.26 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	294.08518617 g/mol
Monoisotopic Mass	294.08518617 g/mol
Topological Polar Surface Area	96.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	608
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1