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

C19H17NO5 — CID 101087693

IUPAC[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
SMILESC[C@]12CC[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@]1(c1ccccc1)O2
InChIInChI=1S/C19H17NO5/c1-18-12-11-16(19(18,25-18)14-5-3-2-4-6-14)24-17(21)13-7-9-15(10-8-13)20(22)23/h2-10,16H,11-12H2,1H3/t16-,18+,19-/m1/s1
InChIKeyOHRQHNYAPRADLU-NZSAHSFTSA-N
MW339.35 g/mol
LogP3.60
Rot. Bonds4

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

[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate (PubChem CID 101087693) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
PubChem CID101087693
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
SMILESC[C@]12CC[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@]1(c1ccccc1)O2
InChIInChI=1S/C19H17NO5/c1-18-12-11-16(19(18,25-18)14-5-3-2-4-6-14)24-17(21)13-7-9-15(10-8-13)20(22)23/h2-10,16H,11-12H2,1H3/t16-,18+,19-/m1/s1
InChIKeyOHRQHNYAPRADLU-NZSAHSFTSA-N
XLogP3.60
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 11143142
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
CID 15419481
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
CID 101213168
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
CID 169030309

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate (CID 101087693) is [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate is C[C@]12CC[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@]1(c1ccccc1)O2.
What is the InChIKey of [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate?
The InChIKey is OHRQHNYAPRADLU-NZSAHSFTSA-N. The full InChI is InChI=1S/C19H17NO5/c1-18-12-11-16(19(18,25-18)14-5-3-2-4-6-14)24-17(21)13-7-9-15(10-8-13)20(22)23/h2-10,16H,11-12H2,1H3/t16-,18+,19-/m1/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate?
[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate has a molecular weight of 339.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 101087693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).