[(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate

C20H17NO7 — CID 11567146

IUPAC[(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@]2(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]3CCO[C@H]32)cc1
InChIInChI=1S/C20H17NO7/c1-26-15-8-2-12(3-9-15)19(23)28-20(17(22)16-10-11-27-18(16)20)13-4-6-14(7-5-13)21(24)25/h2-9,16,18H,10-11H2,1H3/t16-,18-,20-/m1/s1
InChIKeyXGLOBAZIDHTZMU-YVWKXTFCSA-N
MW383.36 g/mol
LogP2.64
Rot. Bonds5

About [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate

[(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate (PubChem CID 11567146) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate
PubChem CID11567146
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name[(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@]2(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]3CCO[C@H]32)cc1
InChIInChI=1S/C20H17NO7/c1-26-15-8-2-12(3-9-15)19(23)28-20(17(22)16-10-11-27-18(16)20)13-4-6-14(7-5-13)21(24)25/h2-9,16,18H,10-11H2,1H3/t16-,18-,20-/m1/s1
InChIKeyXGLOBAZIDHTZMU-YVWKXTFCSA-N
XLogP2.64
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 11143142
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate
CID 78256188
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
CID 163549824
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate?
The IUPAC name of [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate (CID 11567146) is [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate?
The canonical SMILES for [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@]2(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]3CCO[C@H]32)cc1.
What is the InChIKey of [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate?
The InChIKey is XGLOBAZIDHTZMU-YVWKXTFCSA-N. The full InChI is InChI=1S/C20H17NO7/c1-26-15-8-2-12(3-9-15)19(23)28-20(17(22)16-10-11-27-18(16)20)13-4-6-14(7-5-13)21(24)25/h2-9,16,18H,10-11H2,1H3/t16-,18-,20-/m1/s1.
What are the key properties of [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate?
[(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate has a molecular weight of 383.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 11567146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).