sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C12H14NNaO5 — CID 20652141

IUPACsodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCNC(=O)OC1OC=C(C(=O)[O-])C2CC=C(C)C12.[Na+]
InChIInChI=1S/C12H15NO5.Na/c1-6-3-4-7-8(10(14)15)5-17-11(9(6)7)18-12(16)13-2;/h3,5,7,9,11H,4H2,1-2H3,(H,13,16)(H,14,15);/q;+1/p-1
InChIKeyQRZZXHHJXSDRHY-UHFFFAOYSA-M
MW275.24 g/mol
LogP-3.08
Rot. Bonds2

About sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652141) has the molecular formula C12H14NNaO5 and a molecular weight of 275.24 g/mol. Its IUPAC name is sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namesodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652141
Molecular FormulaC12H14NNaO5
Molecular Weight275.24 g/mol
Exact Mass275.08
IUPAC Namesodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCNC(=O)OC1OC=C(C(=O)[O-])C2CC=C(C)C12.[Na+]
InChIInChI=1S/C12H15NO5.Na/c1-6-3-4-7-8(10(14)15)5-17-11(9(6)7)18-12(16)13-2;/h3,5,7,9,11H,4H2,1-2H3,(H,13,16)(H,14,15);/q;+1/p-1
InChIKeyQRZZXHHJXSDRHY-UHFFFAOYSA-M
XLogP-3.08
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 5-3.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652141) is sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CNC(=O)OC1OC=C(C(=O)[O-])C2CC=C(C)C12.[Na+].
What is the InChIKey of sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is QRZZXHHJXSDRHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO5.Na/c1-6-3-4-7-8(10(14)15)5-17-11(9(6)7)18-12(16)13-2;/h3,5,7,9,11H,4H2,1-2H3,(H,13,16)(H,14,15);/q;+1/p-1.
What are the key properties of sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 275.24 g/mol, XLogP of -3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-methyl-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).