4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid

C8H13NO4S — CID 65171066

IUPAC4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid
SMILESO=C(O)C1CS(=O)C2COCCC2N1
InChIInChI=1S/C8H13NO4S/c10-8(11)6-4-14(12)7-3-13-2-1-5(7)9-6/h5-7,9H,1-4H2,(H,10,11)
InChIKeyPZHQFZJXVAJRQU-UHFFFAOYSA-N
MW219.26 g/mol
LogP-1.05
Rot. Bonds1

About 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid

4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid (PubChem CID 65171066) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid
PubChem CID65171066
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid
SMILESO=C(O)C1CS(=O)C2COCCC2N1
InChIInChI=1S/C8H13NO4S/c10-8(11)6-4-14(12)7-3-13-2-1-5(7)9-6/h5-7,9H,1-4H2,(H,10,11)
InChIKeyPZHQFZJXVAJRQU-UHFFFAOYSA-N
XLogP-1.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid with MolForge

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Related Compounds

7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid
CID 65171311
(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid
CID 146155770
5-cyclopentylmorpholine-3-carboxylic acid
CID 105452111
tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate
CID 178195379
1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
CID 65171569
(1R,6R)-3-oxa-7-azabicyclo[4.1.0]heptane
CID 55298686
(3S)-morpholine-3-carboxylic acid;hydrochloride
CID 42614332
ethane;morpholine-3-carboxylic acid
CID 144576497
6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid
CID 65171062
(4R)-3-hydroxyoxane-4-carboxylic acid
CID 156677456
(6R)-2-oxo-1,3-diazinane-4,6-dicarboxylic acid
CID 70376519
2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-4-carboxylic acid
CID 83915202

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid?
The IUPAC name of 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid (CID 65171066) is 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid?
The canonical SMILES for 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid is O=C(O)C1CS(=O)C2COCCC2N1.
What is the InChIKey of 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid?
The InChIKey is PZHQFZJXVAJRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c10-8(11)6-4-14(12)7-3-13-2-1-5(7)9-6/h5-7,9H,1-4H2,(H,10,11).
What are the key properties of 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid?
4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid has a molecular weight of 219.26 g/mol, XLogP of -1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid is sourced from PubChem (CID 65171066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).