[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate

C9H10O3 — CID 14221313

IUPAC[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate
SMILESCC(=O)O[C@]12C=C[C@H]1C(=O)CC2
InChIInChI=1S/C9H10O3/c1-6(10)12-9-4-2-7(9)8(11)3-5-9/h2,4,7H,3,5H2,1H3/t7-,9-/m0/s1
InChIKeyBSBOMXUIKSURBO-CBAPKCEASA-N
MW166.18 g/mol
LogP0.84
Rot. Bonds1

About [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate

[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate (PubChem CID 14221313) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate.

Molecular Properties

Compound Name[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate
PubChem CID14221313
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate
SMILESCC(=O)O[C@]12C=C[C@H]1C(=O)CC2
InChIInChI=1S/C9H10O3/c1-6(10)12-9-4-2-7(9)8(11)3-5-9/h2,4,7H,3,5H2,1H3/t7-,9-/m0/s1
InChIKeyBSBOMXUIKSURBO-CBAPKCEASA-N
XLogP0.84
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 ≤ 50.84
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

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(1,4-dihydroxycyclopent-2-en-1-yl) acetate
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[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate
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[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
CID 162907877
(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate
CID 162907876
[(1R,5R,8R,9R)-1-(methoxymethyl)-8-tetracyclo[6.3.1.02,11.05,9]dodeca-3,6-dienyl] acetate
CID 132838806
8a-methyl-3,4a-dihydro-2H-chromen-4-one
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(1-aminocyclopropyl) acetate;hydrochloride
CID 118035296
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CID 121216912

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate?
The IUPAC name of [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate (CID 14221313) is [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate.
What is the SMILES notation for [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate?
The canonical SMILES for [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate is CC(=O)O[C@]12C=C[C@H]1C(=O)CC2.
What is the InChIKey of [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate?
The InChIKey is BSBOMXUIKSURBO-CBAPKCEASA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)12-9-4-2-7(9)8(11)3-5-9/h2,4,7H,3,5H2,1H3/t7-,9-/m0/s1.
What are the key properties of [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate?
[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate has a molecular weight of 166.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate is sourced from PubChem (CID 14221313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).