(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid

C11H9NO6 — CID 101124330

IUPAC(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid
SMILESCN1C(=O)[C@H]2[C@H]3C=C[C@](C(=O)O)(C(=O)O3)[C@H]2C1=O
InChIInChI=1S/C11H9NO6/c1-12-7(13)5-4-2-3-11(9(15)16,10(17)18-4)6(5)8(12)14/h2-6H,1H3,(H,15,16)/t4-,5+,6-,11+/m1/s1
InChIKeyVYCHUDUVQAVCIA-MBUFLOAXSA-N
MW251.19 g/mol
LogP-1.22
Rot. Bonds1

About (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid

(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid (PubChem CID 101124330) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid
PubChem CID101124330
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid
SMILESCN1C(=O)[C@H]2[C@H]3C=C[C@](C(=O)O)(C(=O)O3)[C@H]2C1=O
InChIInChI=1S/C11H9NO6/c1-12-7(13)5-4-2-3-11(9(15)16,10(17)18-4)6(5)8(12)14/h2-6H,1H3,(H,15,16)/t4-,5+,6-,11+/m1/s1
InChIKeyVYCHUDUVQAVCIA-MBUFLOAXSA-N
XLogP-1.22
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-Hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 85344783
(1R,2S,6R,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10955182
(1R,2R,6S,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 15781229
(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101051178
(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101467383
(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101467384
1-Hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.0~2,6~]undec-10-ene-3,5,9-trione
CID 171989585

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid?
The IUPAC name of (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid (CID 101124330) is (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid?
The canonical SMILES for (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid is CN1C(=O)[C@H]2[C@H]3C=C[C@](C(=O)O)(C(=O)O3)[C@H]2C1=O.
What is the InChIKey of (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid?
The InChIKey is VYCHUDUVQAVCIA-MBUFLOAXSA-N. The full InChI is InChI=1S/C11H9NO6/c1-12-7(13)5-4-2-3-11(9(15)16,10(17)18-4)6(5)8(12)14/h2-6H,1H3,(H,15,16)/t4-,5+,6-,11+/m1/s1.
What are the key properties of (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid?
(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid has a molecular weight of 251.19 g/mol, XLogP of -1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid is sourced from PubChem (CID 101124330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).