[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate

C20H19NO6 — CID 11143142

IUPAC[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
SMILESCOc1ccc([C@]23CC[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@@]2(C)O3)cc1
InChIInChI=1S/C20H19NO6/c1-19-17(26-18(22)13-3-7-15(8-4-13)21(23)24)11-12-20(19,27-19)14-5-9-16(25-2)10-6-14/h3-10,17H,11-12H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyZQTVUWGWVQKVNL-DFQSSKMNSA-N
MW369.37 g/mol
LogP3.61
Rot. Bonds5

About [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate

[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate (PubChem CID 11143142) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
PubChem CID11143142
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
SMILESCOc1ccc([C@]23CC[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@@]2(C)O3)cc1
InChIInChI=1S/C20H19NO6/c1-19-17(26-18(22)13-3-7-15(8-4-13)21(23)24)11-12-20(19,27-19)14-5-9-16(25-2)10-6-14/h3-10,17H,11-12H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyZQTVUWGWVQKVNL-DFQSSKMNSA-N
XLogP3.61
TPSA91.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate (CID 11143142) is [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate is COc1ccc([C@]23CC[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@@]2(C)O3)cc1.
What is the InChIKey of [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate?
The InChIKey is ZQTVUWGWVQKVNL-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H19NO6/c1-19-17(26-18(22)13-3-7-15(8-4-13)21(23)24)11-12-20(19,27-19)14-5-9-16(25-2)10-6-14/h3-10,17H,11-12H2,1-2H3/t17-,19+,20+/m0/s1.
What are the key properties of [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate?
[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate has a molecular weight of 369.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 11143142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).