ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

C12H16O4 — CID 100975789

IUPACethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12C=C[C@@H](O1)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C12H16O4/c1-4-15-11(14)12-6-5-9(16-12)7(2)10(13)8(12)3/h5-9H,4H2,1-3H3/t7-,8-,9-,12+/m1/s1
InChIKeyWOPZJSZJFDFTMY-HNBLOZHYSA-N
MW224.26 g/mol
LogP1.10
Rot. Bonds2

About ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (PubChem CID 100975789) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
PubChem CID100975789
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12C=C[C@@H](O1)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C12H16O4/c1-4-15-11(14)12-6-5-9(16-12)7(2)10(13)8(12)3/h5-9H,4H2,1-3H3/t7-,8-,9-,12+/m1/s1
InChIKeyWOPZJSZJFDFTMY-HNBLOZHYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate with MolForge

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Related Compounds

2-Oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylic acid, diethyl ester
CID 556546
(1S,4S,5S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11602692
1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 122378795
(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887701
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate
CID 134897894
tert-butyl (1R,5R)-7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 134963902
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134970053
(1S,2S,5R)-1-Isopropyl-5-methyl-4-methylene-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl acetate
CID 139256617
[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] ethaneperoxoate
CID 139256635
7-Methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73026137
diethyl (1S,4R)-2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate
CID 12297377

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (CID 100975789) is ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is CCOC(=O)[C@@]12C=C[C@@H](O1)[C@@H](C)C(=O)[C@H]2C.
What is the InChIKey of ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The InChIKey is WOPZJSZJFDFTMY-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-15-11(14)12-6-5-9(16-12)7(2)10(13)8(12)3/h5-9H,4H2,1-3H3/t7-,8-,9-,12+/m1/s1.
What are the key properties of ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is sourced from PubChem (CID 100975789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).