[(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate

C10H12O3 — CID 134894658

IUPAC[(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate
SMILESCC(=O)OC1C(=O)[C@H]2CC=CC[C@@H]12
InChIInChI=1S/C10H12O3/c1-6(11)13-10-8-5-3-2-4-7(8)9(10)12/h2-3,7-8,10H,4-5H2,1H3/t7-,8+,10?/m0/s1
InChIKeyFRUSUOYQJOTVGZ-VLCSVPMDSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds1

About [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate

[(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate (PubChem CID 134894658) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate.

Molecular Properties

Compound Name[(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate
PubChem CID134894658
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name[(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate
SMILESCC(=O)OC1C(=O)[C@H]2CC=CC[C@@H]12
InChIInChI=1S/C10H12O3/c1-6(11)13-10-8-5-3-2-4-7(8)9(10)12/h2-3,7-8,10H,4-5H2,1H3/t7-,8+,10?/m0/s1
InChIKeyFRUSUOYQJOTVGZ-VLCSVPMDSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate
CID 102090054
8-Methyl-6-(2-methylpropoxy)bicyclo[4.2.0]oct-2-en-7-one
CID 23051879
6-Ethoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one
CID 23051884
8-Methyl-6-propoxybicyclo[4.2.0]oct-2-en-7-one
CID 23051889
6-Butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one
CID 23051895
6-Propoxybicyclo[4.2.0]oct-2-en-7-one
CID 23051896
6-Ethoxybicyclo[4.2.0]oct-2-en-7-one
CID 23051899
6-(2-Methylpropoxy)bicyclo[4.2.0]oct-2-en-7-one
CID 23051900
6-Butoxybicyclo[4.2.0]oct-2-en-7-one
CID 23051903
[(E)-dec-8-en-3-yl] 2-cyclohexyl-2-oxoacetate
CID 166792446
Dec-8-en-3-yl 2-cyclohexyl-2-oxoacetate
CID 166792447
propan-2-yl (E)-3-methyl-2-oxodec-6-enoate
CID 10657694

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate?
The IUPAC name of [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate (CID 134894658) is [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate.
What is the SMILES notation for [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate?
The canonical SMILES for [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate is CC(=O)OC1C(=O)[C@H]2CC=CC[C@@H]12.
What is the InChIKey of [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate?
The InChIKey is FRUSUOYQJOTVGZ-VLCSVPMDSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(11)13-10-8-5-3-2-4-7(8)9(10)12/h2-3,7-8,10H,4-5H2,1H3/t7-,8+,10?/m0/s1.
What are the key properties of [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate?
[(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate has a molecular weight of 180.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate is sourced from PubChem (CID 134894658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).