prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

C12H14O4 — CID 134900832

IUPACprop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESC=CCOC(=O)[C@@]1(C)C[C@H]2C=C[C@@H]1OC2=O
InChIInChI=1S/C12H14O4/c1-3-6-15-11(14)12(2)7-8-4-5-9(12)16-10(8)13/h3-5,8-9H,1,6-7H2,2H3/t8-,9+,12+/m1/s1
InChIKeyPFMXSNKQVUQZAL-PTRXPTGYSA-N
MW222.24 g/mol
LogP1.22
Rot. Bonds3

About prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 134900832) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID134900832
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameprop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESC=CCOC(=O)[C@@]1(C)C[C@H]2C=C[C@@H]1OC2=O
InChIInChI=1S/C12H14O4/c1-3-6-15-11(14)12(2)7-8-4-5-9(12)16-10(8)13/h3-5,8-9H,1,6-7H2,2H3/t8-,9+,12+/m1/s1
InChIKeyPFMXSNKQVUQZAL-PTRXPTGYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate with MolForge

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Related Compounds

Methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14917437
Methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14919543
Methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 85353981
Methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate
CID 162415665
4,7-Etheno-3H-furo(3,4-c)pyran-1,3,6-trione, 3a,4,7,7a-tetrahydro-
CID 280482
(3aS,4S,7R,7aS)-3a,4,7,7a-Tetrahydro-4,7-(epoxymethano)-2-benzofuran-1,3,8-trione
CID 54610979
dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate
CID 51015839
dimethyl (1R,4R,5R,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate
CID 51015840
7,8-Dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 85312133
Methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 85313016
methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 134893578
dimethyl (1R,4R,5R,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate
CID 134980314

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 134900832) is prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is C=CCOC(=O)[C@@]1(C)C[C@H]2C=C[C@@H]1OC2=O.
What is the InChIKey of prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is PFMXSNKQVUQZAL-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-6-15-11(14)12(2)7-8-4-5-9(12)16-10(8)13/h3-5,8-9H,1,6-7H2,2H3/t8-,9+,12+/m1/s1.
What are the key properties of prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 134900832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).