[(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate

C9H10O3 — CID 130992299

IUPAC[(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
SMILESCC(=O)OC1C[C@@H]2C(=O)C=C[C@H]12
InChIInChI=1S/C9H10O3/c1-5(10)12-9-4-7-6(9)2-3-8(7)11/h2-3,6-7,9H,4H2,1H3/t6-,7-,9?/m0/s1
InChIKeyOBQQBBCVTIIQLV-ASLNEKEESA-N
MW166.18 g/mol
LogP0.69
Rot. Bonds1

About [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate

[(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate (PubChem CID 130992299) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate.

Molecular Properties

Compound Name[(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
PubChem CID130992299
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name[(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
SMILESCC(=O)OC1C[C@@H]2C(=O)C=C[C@H]12
InChIInChI=1S/C9H10O3/c1-5(10)12-9-4-7-6(9)2-3-8(7)11/h2-3,6-7,9H,4H2,1H3/t6-,7-,9?/m0/s1
InChIKeyOBQQBBCVTIIQLV-ASLNEKEESA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
CID 122182499
(2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one
CID 101371000
(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one
CID 121001197
Ethyl 2-ethyl-4-oxocyclopent-2-enecarboxylate
CID 58009992
Methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate
CID 123340933
[3-[(E)-3-oxooct-1-enyl]cyclopentyl] acetate
CID 129228273
(1E,4S,10Z,13S)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10-diene-6,16-dione
CID 130467636
Ethane;ethyl 2-acetylcyclopent-2-ene-1-carboxylate
CID 144911907
Ethyl 2-acetylcyclopent-2-ene-1-carboxylate
CID 144911908
[(2R)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate
CID 10489334
[(2R)-2-[(1R,5R)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate
CID 10799168
[(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate
CID 10823025

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate?
The IUPAC name of [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate (CID 130992299) is [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate.
What is the SMILES notation for [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate?
The canonical SMILES for [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate is CC(=O)OC1C[C@@H]2C(=O)C=C[C@H]12.
What is the InChIKey of [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate?
The InChIKey is OBQQBBCVTIIQLV-ASLNEKEESA-N. The full InChI is InChI=1S/C9H10O3/c1-5(10)12-9-4-7-6(9)2-3-8(7)11/h2-3,6-7,9H,4H2,1H3/t6-,7-,9?/m0/s1.
What are the key properties of [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate?
[(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate has a molecular weight of 166.18 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate is sourced from PubChem (CID 130992299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).