(4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol

C7H13NO6S — CID 11470464

IUPAC(4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol
SMILESO=S1(=O)OC[C@@H](O)[C@H]2[C@H](O)[C@H](O)CCN21
InChIInChI=1S/C7H13NO6S/c9-4-1-2-8-6(7(4)11)5(10)3-14-15(8,12)13/h4-7,9-11H,1-3H2/t4-,5-,6+,7-/m1/s1
InChIKeyQZDTZLSAGSEJGH-MVIOUDGNSA-N
MW239.25 g/mol
LogP-2.58
Rot. Bonds

About (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol

(4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol (PubChem CID 11470464) has the molecular formula C7H13NO6S and a molecular weight of 239.25 g/mol. Its IUPAC name is (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol.

Molecular Properties

Compound Name(4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol
PubChem CID11470464
Molecular FormulaC7H13NO6S
Molecular Weight239.25 g/mol
Exact Mass239.05
IUPAC Name(4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol
SMILESO=S1(=O)OC[C@@H](O)[C@H]2[C@H](O)[C@H](O)CCN21
InChIInChI=1S/C7H13NO6S/c9-4-1-2-8-6(7(4)11)5(10)3-14-15(8,12)13/h4-7,9-11H,1-3H2/t4-,5-,6+,7-/m1/s1
InChIKeyQZDTZLSAGSEJGH-MVIOUDGNSA-N
XLogP-2.58
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-2.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol?
The IUPAC name of (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol (CID 11470464) is (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol.
What is the SMILES notation for (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol?
The canonical SMILES for (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol is O=S1(=O)OC[C@@H](O)[C@H]2[C@H](O)[C@H](O)CCN21.
What is the InChIKey of (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol?
The InChIKey is QZDTZLSAGSEJGH-MVIOUDGNSA-N. The full InChI is InChI=1S/C7H13NO6S/c9-4-1-2-8-6(7(4)11)5(10)3-14-15(8,12)13/h4-7,9-11H,1-3H2/t4-,5-,6+,7-/m1/s1.
What are the key properties of (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol?
(4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol has a molecular weight of 239.25 g/mol, XLogP of -2.58, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,6R)-1,1-dioxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]oxathiazine-4,5,6-triol is sourced from PubChem (CID 11470464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).