[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate

C9H10O3 — CID 131137743

IUPAC[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@H]2CC=C[C@H]21
InChIInChI=1S/C9H10O3/c1-5(10)12-9-7-4-2-3-6(7)8(9)11/h2,4,6-7,9H,3H2,1H3/t6-,7+,9-/m0/s1
InChIKeyPNVCNBLZIBQVIU-OOZYFLPDSA-N
MW166.18 g/mol
LogP0.69
Rot. Bonds1

About [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate

[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate (PubChem CID 131137743) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate.

Molecular Properties

Compound Name[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
PubChem CID131137743
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@H]2CC=C[C@H]21
InChIInChI=1S/C9H10O3/c1-5(10)12-9-7-4-2-3-6(7)8(9)11/h2,4,6-7,9H,3H2,1H3/t6-,7+,9-/m0/s1
InChIKeyPNVCNBLZIBQVIU-OOZYFLPDSA-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

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6R)-8-oxo-7-bicyclo[4.2.0]oct-3-enyl] acetate
CID 134894658
(1S,5R,7R)-7-methoxybicyclo[3.2.0]hept-2-en-6-one
CID 10909631
trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one
CID 15933487
(1S,5R,7R)-7-methoxy-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 21638331
7-Methoxy-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 73818566
[(1S,5R)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
CID 130826824
[(1S,5S)-2-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
CID 130992299

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate?
The IUPAC name of [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate (CID 131137743) is [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate.
What is the SMILES notation for [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate?
The canonical SMILES for [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate is CC(=O)O[C@@H]1C(=O)[C@H]2CC=C[C@H]21.
What is the InChIKey of [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate?
The InChIKey is PNVCNBLZIBQVIU-OOZYFLPDSA-N. The full InChI is InChI=1S/C9H10O3/c1-5(10)12-9-7-4-2-3-6(7)8(9)11/h2,4,6-7,9H,3H2,1H3/t6-,7+,9-/m0/s1.
What are the key properties of [(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate?
[(1S,5R,6S)-7-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,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate is sourced from PubChem (CID 131137743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).