(3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate

C12H19NO6 — CID 2755183

IUPAC(3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH2+]CC12C=CC(C)(CC(O)C1)O2.O=C([O-])C(=O)O
InChIInChI=1S/C10H17NO2.C2H2O4/c1-9-3-4-10(13-9,7-11-2)6-8(12)5-9;3-1(4)2(5)6/h3-4,8,11-12H,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCJKNGYJAIRNUEN-UHFFFAOYSA-N
MW273.29 g/mol
LogP-2.76
Rot. Bonds2

About (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate

(3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate (PubChem CID 2755183) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name(3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate
PubChem CID2755183
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name(3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH2+]CC12C=CC(C)(CC(O)C1)O2.O=C([O-])C(=O)O
InChIInChI=1S/C10H17NO2.C2H2O4/c1-9-3-4-10(13-9,7-11-2)6-8(12)5-9;3-1(4)2(5)6/h3-4,8,11-12H,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCJKNGYJAIRNUEN-UHFFFAOYSA-N
XLogP-2.76
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-2.76
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'}

Analyze (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate with MolForge

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Launch Full Analysis

Related Compounds

(3-Hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate
CID 2755181
1-(Methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 2755182
1-Methyl-5-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 2755184
[(3R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-dimethylazanium chloride
CID 2755185
Dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate
CID 2755191
[(3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-dimethylazanium chloride
CID 5706252
[(1R,3S)-3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-dimethylazanium chloride
CID 5706254
[(1S,3R,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium
CID 7057353
(1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 7057354
[(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium
CID 7057355
(1S,3S,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 7057356
[(1R,3S,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium
CID 7057357

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate (CID 2755183) is (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate is C[NH2+]CC12C=CC(C)(CC(O)C1)O2.O=C([O-])C(=O)O.
What is the InChIKey of (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is CJKNGYJAIRNUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.C2H2O4/c1-9-3-4-10(13-9,7-11-2)6-8(12)5-9;3-1(4)2(5)6/h3-4,8,11-12H,5-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate?
(3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 273.29 g/mol, XLogP of -2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 2755183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).