[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate

C15H23NO11S — CID 53389279

IUPAC[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](OC(=O)CC)C(=O)O[C@@H]1COS(N)(=O)=O
InChIInChI=1S/C15H23NO11S/c1-4-9(17)25-12-8(7-23-28(16,21)22)24-15(20)14(27-11(19)6-3)13(12)26-10(18)5-2/h8,12-14H,4-7H2,1-3H3,(H2,16,21,22)/t8-,12-,13+,14-/m1/s1
InChIKeyCPIGOGFQFJNINJ-ULTHFGNCSA-N
MW425.41 g/mol
LogP-0.90
Rot. Bonds9

About [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate

[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate (PubChem CID 53389279) has the molecular formula C15H23NO11S and a molecular weight of 425.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate
PubChem CID53389279
Molecular FormulaC15H23NO11S
Molecular Weight425.41 g/mol
Exact Mass425.10
IUPAC Name[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](OC(=O)CC)C(=O)O[C@@H]1COS(N)(=O)=O
InChIInChI=1S/C15H23NO11S/c1-4-9(17)25-12-8(7-23-28(16,21)22)24-15(20)14(27-11(19)6-3)13(12)26-10(18)5-2/h8,12-14H,4-7H2,1-3H3,(H2,16,21,22)/t8-,12-,13+,14-/m1/s1
InChIKeyCPIGOGFQFJNINJ-ULTHFGNCSA-N
XLogP-0.90
TPSA174.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate?
The IUPAC name of [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate (CID 53389279) is [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate?
The canonical SMILES for [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate is CCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](OC(=O)CC)C(=O)O[C@@H]1COS(N)(=O)=O.
What is the InChIKey of [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate?
The InChIKey is CPIGOGFQFJNINJ-ULTHFGNCSA-N. The full InChI is InChI=1S/C15H23NO11S/c1-4-9(17)25-12-8(7-23-28(16,21)22)24-15(20)14(27-11(19)6-3)13(12)26-10(18)5-2/h8,12-14H,4-7H2,1-3H3,(H2,16,21,22)/t8-,12-,13+,14-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate?
[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate has a molecular weight of 425.41 g/mol, XLogP of -0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate is sourced from PubChem (CID 53389279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).