[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate

C14H17NO5 — CID 58498894

IUPAC[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
SMILESC[C@@H]1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C14H17NO5/c1-9-7-13(8-10(2)19-9)20-14(16)11-3-5-12(6-4-11)15(17)18/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10+,13?
InChIKeySCUIYDLTWGAWHL-HWYHXSKPSA-N
MW279.29 g/mol
LogP2.71
Rot. Bonds3

About [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate

[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate (PubChem CID 58498894) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
PubChem CID58498894
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
SMILESC[C@@H]1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C14H17NO5/c1-9-7-13(8-10(2)19-9)20-14(16)11-3-5-12(6-4-11)15(17)18/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10+,13?
InChIKeySCUIYDLTWGAWHL-HWYHXSKPSA-N
XLogP2.71
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.71
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'}

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Related Compounds

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CID 11860372
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
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[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
CID 169267447
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
CID 160721887
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate (CID 58498894) is [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate is C[C@@H]1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](C)O1.
What is the InChIKey of [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate?
The InChIKey is SCUIYDLTWGAWHL-HWYHXSKPSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-7-13(8-10(2)19-9)20-14(16)11-3-5-12(6-4-11)15(17)18/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10+,13?.
What are the key properties of [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate?
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate has a molecular weight of 279.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 58498894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).