(3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate

C11H17NO6 — CID 2755181

IUPAC(3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH2+]CC12C=CC(CC(O)C1)O2.O=C([O-])C(=O)O
InChIInChI=1S/C9H15NO2.C2H2O4/c1-10-6-9-3-2-8(12-9)4-7(11)5-9;3-1(4)2(5)6/h2-3,7-8,10-11H,4-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyOYDYJDSYMHOKHI-UHFFFAOYSA-N
MW259.26 g/mol
LogP-3.15
Rot. Bonds2

About (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate

(3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate (PubChem CID 2755181) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name(3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate
PubChem CID2755181
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH2+]CC12C=CC(CC(O)C1)O2.O=C([O-])C(=O)O
InChIInChI=1S/C9H15NO2.C2H2O4/c1-10-6-9-3-2-8(12-9)4-7(11)5-9;3-1(4)2(5)6/h2-3,7-8,10-11H,4-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyOYDYJDSYMHOKHI-UHFFFAOYSA-N
XLogP-3.15
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-3.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate (CID 2755181) is (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate is C[NH2+]CC12C=CC(CC(O)C1)O2.O=C([O-])C(=O)O.
What is the InChIKey of (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is OYDYJDSYMHOKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C2H2O4/c1-10-6-9-3-2-8(12-9)4-7(11)5-9;3-1(4)2(5)6/h2-3,7-8,10-11H,4-6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate?
(3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 259.26 g/mol, XLogP of -3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 2755181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).