methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H20O5 — CID 101121403

IUPACmethyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)C[C@@H]2C=C[C@@]1(OC)CC2
InChIInChI=1S/C14H20O5/c1-17-11(15)9-13(12(16)18-2)8-10-4-6-14(13,19-3)7-5-10/h4,6,10H,5,7-9H2,1-3H3/t10-,13+,14-/m1/s1
InChIKeyIOFHEWTYTUKMQF-DDTOSNHZSA-N
MW268.31 g/mol
LogP1.46
Rot. Bonds4

About methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 101121403) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID101121403
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)C[C@@H]2C=C[C@@]1(OC)CC2
InChIInChI=1S/C14H20O5/c1-17-11(15)9-13(12(16)18-2)8-10-4-6-14(13,19-3)7-5-10/h4,6,10H,5,7-9H2,1-3H3/t10-,13+,14-/m1/s1
InChIKeyIOFHEWTYTUKMQF-DDTOSNHZSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Related Compounds

methyl 2-(1-bicyclo[2.2.1]hept-2-enylmethyl)prop-2-enoate
CID 139688530
methyl 1-(2-methoxy-2-oxoethyl)-2-methylcyclopropane-1-carboxylate
CID 102304411
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 2-(1-bicyclo[2.1.0]pentanyl)acetate
CID 171036863
(1-methylcyclopentyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate
CID 155012143
(1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate
CID 155045374
methyl 6-acetyloxybicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 539335
methyl (1R,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 21239525
methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134991240
CID 132992098
CID 132992098
hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 141291673
methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
CID 98469645

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 101121403) is methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)C[C@]1(C(=O)OC)C[C@@H]2C=C[C@@]1(OC)CC2.
What is the InChIKey of methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is IOFHEWTYTUKMQF-DDTOSNHZSA-N. The full InChI is InChI=1S/C14H20O5/c1-17-11(15)9-13(12(16)18-2)8-10-4-6-14(13,19-3)7-5-10/h4,6,10H,5,7-9H2,1-3H3/t10-,13+,14-/m1/s1.
What are the key properties of methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-1-methoxy-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 101121403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).