[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate

C19H21NO5 — CID 98555221

IUPAC[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1C[C@]23CCCC[C@@]24C[C@@H]1O[C@@H]4C3)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO5/c21-17(12-3-5-13(6-4-12)20(22)23)25-14-9-18-7-1-2-8-19(18)10-15(14)24-16(19)11-18/h3-6,14-16H,1-2,7-11H2/t14-,15+,16-,18+,19+/m1/s1
InChIKeyXMYLNJHLYQFDBD-LHHMMCJZSA-N
MW343.38 g/mol
LogP3.63
Rot. Bonds3

About [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate

[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate (PubChem CID 98555221) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate
PubChem CID98555221
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1C[C@]23CCCC[C@@]24C[C@@H]1O[C@@H]4C3)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO5/c21-17(12-3-5-13(6-4-12)20(22)23)25-14-9-18-7-1-2-8-19(18)10-15(14)24-16(19)11-18/h3-6,14-16H,1-2,7-11H2/t14-,15+,16-,18+,19+/m1/s1
InChIKeyXMYLNJHLYQFDBD-LHHMMCJZSA-N
XLogP3.63
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate (CID 98555221) is [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate is O=C(O[C@@H]1C[C@]23CCCC[C@@]24C[C@@H]1O[C@@H]4C3)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate?
The InChIKey is XMYLNJHLYQFDBD-LHHMMCJZSA-N. The full InChI is InChI=1S/C19H21NO5/c21-17(12-3-5-13(6-4-12)20(22)23)25-14-9-18-7-1-2-8-19(18)10-15(14)24-16(19)11-18/h3-6,14-16H,1-2,7-11H2/t14-,15+,16-,18+,19+/m1/s1.
What are the key properties of [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate?
[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate is sourced from PubChem (CID 98555221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).