[(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate

C7H10NO8S- — CID 59984256

IUPAC[(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate
SMILESO=C1NC2COC(COS(=O)(=O)[O-])[C@H](O)[C@@H]2O1
InChIInChI=1S/C7H11NO8S/c9-5-4(2-15-17(11,12)13)14-1-3-6(5)16-7(10)8-3/h3-6,9H,1-2H2,(H,8,10)(H,11,12,13)/p-1/t3?,4?,5-,6+/m0/s1
InChIKeyIRULVTVTFYEGOP-QGLADZMWSA-M
MW268.22 g/mol
LogP-2.30
Rot. Bonds3

About [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate

[(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate (PubChem CID 59984256) has the molecular formula C7H10NO8S- and a molecular weight of 268.22 g/mol. Its IUPAC name is [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate.

Molecular Properties

Compound Name[(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate
PubChem CID59984256
Molecular FormulaC7H10NO8S-
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name[(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate
SMILESO=C1NC2COC(COS(=O)(=O)[O-])[C@H](O)[C@@H]2O1
InChIInChI=1S/C7H11NO8S/c9-5-4(2-15-17(11,12)13)14-1-3-6(5)16-7(10)8-3/h3-6,9H,1-2H2,(H,8,10)(H,11,12,13)/p-1/t3?,4?,5-,6+/m0/s1
InChIKeyIRULVTVTFYEGOP-QGLADZMWSA-M
XLogP-2.30
TPSA134.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate?
The IUPAC name of [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate (CID 59984256) is [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate.
What is the SMILES notation for [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate?
The canonical SMILES for [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate is O=C1NC2COC(COS(=O)(=O)[O-])[C@H](O)[C@@H]2O1.
What is the InChIKey of [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate?
The InChIKey is IRULVTVTFYEGOP-QGLADZMWSA-M. The full InChI is InChI=1S/C7H11NO8S/c9-5-4(2-15-17(11,12)13)14-1-3-6(5)16-7(10)8-3/h3-6,9H,1-2H2,(H,8,10)(H,11,12,13)/p-1/t3?,4?,5-,6+/m0/s1.
What are the key properties of [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate?
[(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate has a molecular weight of 268.22 g/mol, XLogP of -2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,7aR)-7-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl sulfate is sourced from PubChem (CID 59984256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).