ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate

C14H18O4 — CID 135037058

IUPACethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESC=C1[C@@H]2CCC[C@@]23CCC(=O)[C@]1(C(=O)OCC)O3
InChIInChI=1S/C14H18O4/c1-3-17-12(16)14-9(2)10-5-4-7-13(10,18-14)8-6-11(14)15/h10H,2-8H2,1H3/t10-,13+,14+/m0/s1
InChIKeyOCEBGYFSMRBSHA-ZLKJLUDKSA-N
MW250.29 g/mol
LogP1.78
Rot. Bonds2

About ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate

ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (PubChem CID 135037058) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
PubChem CID135037058
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESC=C1[C@@H]2CCC[C@@]23CCC(=O)[C@]1(C(=O)OCC)O3
InChIInChI=1S/C14H18O4/c1-3-17-12(16)14-9(2)10-5-4-7-13(10,18-14)8-6-11(14)15/h10H,2-8H2,1H3/t10-,13+,14+/m0/s1
InChIKeyOCEBGYFSMRBSHA-ZLKJLUDKSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The IUPAC name of ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (CID 135037058) is ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.
What is the SMILES notation for ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The canonical SMILES for ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is C=C1[C@@H]2CCC[C@@]23CCC(=O)[C@]1(C(=O)OCC)O3.
What is the InChIKey of ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The InChIKey is OCEBGYFSMRBSHA-ZLKJLUDKSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-17-12(16)14-9(2)10-5-4-7-13(10,18-14)8-6-11(14)15/h10H,2-8H2,1H3/t10-,13+,14+/m0/s1.
What are the key properties of ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is sourced from PubChem (CID 135037058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).