ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C16H22O5 — CID 11695014

IUPACethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESC=CCC1=C[C@]2(OC)C(=O)C(CO)[C@H]1C[C@@H]2C(=O)OCC
InChIInChI=1S/C16H22O5/c1-4-6-10-8-16(20-3)13(15(19)21-5-2)7-11(10)12(9-17)14(16)18/h4,8,11-13,17H,1,5-7,9H2,2-3H3/t11-,12?,13+,16+/m0/s1
InChIKeyGBBXFRNKRNRUKO-SQDNTTPQSA-N
MW294.35 g/mol
LogP1.26
Rot. Bonds6

About ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 11695014) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID11695014
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESC=CCC1=C[C@]2(OC)C(=O)C(CO)[C@H]1C[C@@H]2C(=O)OCC
InChIInChI=1S/C16H22O5/c1-4-6-10-8-16(20-3)13(15(19)21-5-2)7-11(10)12(9-17)14(16)18/h4,8,11-13,17H,1,5-7,9H2,2-3H3/t11-,12?,13+,16+/m0/s1
InChIKeyGBBXFRNKRNRUKO-SQDNTTPQSA-N
XLogP1.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.26
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 ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 11695014) is ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate is C=CCC1=C[C@]2(OC)C(=O)C(CO)[C@H]1C[C@@H]2C(=O)OCC.
What is the InChIKey of ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is GBBXFRNKRNRUKO-SQDNTTPQSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-6-10-8-16(20-3)13(15(19)21-5-2)7-11(10)12(9-17)14(16)18/h4,8,11-13,17H,1,5-7,9H2,2-3H3/t11-,12?,13+,16+/m0/s1.
What are the key properties of ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 11695014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).