ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate

C11H14O4 — CID 134897894

IUPACethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C11H14O4/c1-2-14-11(13)6-8-9(12)5-7-3-4-10(8)15-7/h3-4,7-8,10H,2,5-6H2,1H3/t7-,8+,10+/m0/s1
InChIKeySKSPHZAQAWMMEC-QXFUBDJGSA-N
MW210.23 g/mol
LogP0.85
Rot. Bonds3

About ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate

ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate (PubChem CID 134897894) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate
PubChem CID134897894
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C11H14O4/c1-2-14-11(13)6-8-9(12)5-7-3-4-10(8)15-7/h3-4,7-8,10H,2,5-6H2,1H3/t7-,8+,10+/m0/s1
InChIKeySKSPHZAQAWMMEC-QXFUBDJGSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975789
ethyl (1R,2S,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 102330872
(5,8-Dioxo-1,4,4a,6,7,8a-hexahydronaphthalen-1-yl) acetate
CID 13646596
[(1S,4aR,8aR)-5,8-dioxo-1,4,4a,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 13646599
(4R,5S)-5-[(E)-hept-1-enyl]-4-tetradecanoyloxolan-2-one
CID 152780991
2-[(1S,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983170
2-[(1S,2R,4S,5R)-4-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983174
methyl 3-[(1R,2S,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
CID 15922314
methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
CID 15922315
ethyl 5-[(1R,2S,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate
CID 15922317
ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate
CID 15922318
Methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate
CID 15922322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate (CID 134897894) is ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate is CCOC(=O)C[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2.
What is the InChIKey of ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate?
The InChIKey is SKSPHZAQAWMMEC-QXFUBDJGSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-14-11(13)6-8-9(12)5-7-3-4-10(8)15-7/h3-4,7-8,10H,2,5-6H2,1H3/t7-,8+,10+/m0/s1.
What are the key properties of ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate?
ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate has a molecular weight of 210.23 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate is sourced from PubChem (CID 134897894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).