ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate

C14H20O4 — CID 10634571

IUPACethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate
SMILESCCOC(=O)CC1[C@@H]2C=CC[C@H]1O[C@H](CC)C2=O
InChIInChI=1S/C14H20O4/c1-3-11-14(16)9-6-5-7-12(18-11)10(9)8-13(15)17-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3/t9-,10?,11+,12+/m0/s1
InChIKeyWVEUBMYHOQXQCW-DYXFLFRNSA-N
MW252.31 g/mol
LogP1.88
Rot. Bonds4

About ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate

ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate (PubChem CID 10634571) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate
PubChem CID10634571
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate
SMILESCCOC(=O)CC1[C@@H]2C=CC[C@H]1O[C@H](CC)C2=O
InChIInChI=1S/C14H20O4/c1-3-11-14(16)9-6-5-7-12(18-11)10(9)8-13(15)17-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3/t9-,10?,11+,12+/m0/s1
InChIKeyWVEUBMYHOQXQCW-DYXFLFRNSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate with MolForge

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Related Compounds

2-Oxabicyclo[3.3.1]non-6-ene-3,4-dione
CID 14356203
[(1R,2R,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 11218627
[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 15545199
[(2R,4E)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 134856987
dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
CID 134922550
[(1R,2S,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 10879177
[(1R,2S,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 10966554
(1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione
CID 14356204
(1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one
CID 46217749
(4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one
CID 101392590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate (CID 10634571) is ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate is CCOC(=O)CC1[C@@H]2C=CC[C@H]1O[C@H](CC)C2=O.
What is the InChIKey of ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate?
The InChIKey is WVEUBMYHOQXQCW-DYXFLFRNSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-11-14(16)9-6-5-7-12(18-11)10(9)8-13(15)17-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3/t9-,10?,11+,12+/m0/s1.
What are the key properties of ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate?
ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate has a molecular weight of 252.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate is sourced from PubChem (CID 10634571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).