2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate

C10H19NO8S — CID 58070526

IUPAC2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate
SMILESCOCC(COC(=O)CC(C(C)=O)S(=O)(=O)ON)OC
InChIInChI=1S/C10H19NO8S/c1-7(12)9(20(14,15)19-11)4-10(13)18-6-8(17-3)5-16-2/h8-9H,4-6,11H2,1-3H3
InChIKeyJKJAWKLVZUIQPB-UHFFFAOYSA-N
MW313.33 g/mol
LogP-1.24
Rot. Bonds10

About 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate

2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate (PubChem CID 58070526) has the molecular formula C10H19NO8S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate.

Molecular Properties

Compound Name2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate
PubChem CID58070526
Molecular FormulaC10H19NO8S
Molecular Weight313.33 g/mol
Exact Mass313.08
IUPAC Name2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate
SMILESCOCC(COC(=O)CC(C(C)=O)S(=O)(=O)ON)OC
InChIInChI=1S/C10H19NO8S/c1-7(12)9(20(14,15)19-11)4-10(13)18-6-8(17-3)5-16-2/h8-9H,4-6,11H2,1-3H3
InChIKeyJKJAWKLVZUIQPB-UHFFFAOYSA-N
XLogP-1.24
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate?
The IUPAC name of 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate (CID 58070526) is 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate.
What is the SMILES notation for 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate?
The canonical SMILES for 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate is COCC(COC(=O)CC(C(C)=O)S(=O)(=O)ON)OC.
What is the InChIKey of 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate?
The InChIKey is JKJAWKLVZUIQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO8S/c1-7(12)9(20(14,15)19-11)4-10(13)18-6-8(17-3)5-16-2/h8-9H,4-6,11H2,1-3H3.
What are the key properties of 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate?
2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate has a molecular weight of 313.33 g/mol, XLogP of -1.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxypropyl 3-aminooxysulfonyl-4-oxopentanoate is sourced from PubChem (CID 58070526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).