sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate

C13H17NaO6 — CID 134980234

IUPACsodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate
SMILESCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CC(=O)[O-].[Na+]
InChIInChI=1S/C13H18O6.Na/c1-9(14)19-8-13(12(17)18-2)6-4-3-5-10(13)7-11(15)16;/h3,5,10H,4,6-8H2,1-2H3,(H,15,16);/q;+1/p-1/t10-,13+;/m1./s1
InChIKeySWHXPWISUXVAFV-HTKOBJQYSA-M
MW292.26 g/mol
LogP-3.18
Rot. Bonds5

About sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate

sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate (PubChem CID 134980234) has the molecular formula C13H17NaO6 and a molecular weight of 292.26 g/mol. Its IUPAC name is sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate
PubChem CID134980234
Molecular FormulaC13H17NaO6
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Namesodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate
SMILESCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CC(=O)[O-].[Na+]
InChIInChI=1S/C13H18O6.Na/c1-9(14)19-8-13(12(17)18-2)6-4-3-5-10(13)7-11(15)16;/h3,5,10H,4,6-8H2,1-2H3,(H,15,16);/q;+1/p-1/t10-,13+;/m1./s1
InChIKeySWHXPWISUXVAFV-HTKOBJQYSA-M
XLogP-3.18
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate?
The IUPAC name of sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate (CID 134980234) is sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate is COC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate?
The InChIKey is SWHXPWISUXVAFV-HTKOBJQYSA-M. The full InChI is InChI=1S/C13H18O6.Na/c1-9(14)19-8-13(12(17)18-2)6-4-3-5-10(13)7-11(15)16;/h3,5,10H,4,6-8H2,1-2H3,(H,15,16);/q;+1/p-1/t10-,13+;/m1./s1.
What are the key properties of sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate?
sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate has a molecular weight of 292.26 g/mol, XLogP of -3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 134980234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).