[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate

C14H15NO6 — CID 100921649

IUPAC[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CC[C@H]2CCO[C@@H]1O2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO6/c16-13(9-1-3-10(4-2-9)15(17)18)21-12-6-5-11-7-8-19-14(12)20-11/h1-4,11-12,14H,5-8H2/t11-,12+,14+/m0/s1
InChIKeyITIBZOXJYFWSFV-OUCADQQQSA-N
MW293.27 g/mol
LogP2.05
Rot. Bonds3

About [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate

[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate (PubChem CID 100921649) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate
PubChem CID100921649
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CC[C@H]2CCO[C@@H]1O2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO6/c16-13(9-1-3-10(4-2-9)15(17)18)21-12-6-5-11-7-8-19-14(12)20-11/h1-4,11-12,14H,5-8H2/t11-,12+,14+/m0/s1
InChIKeyITIBZOXJYFWSFV-OUCADQQQSA-N
XLogP2.05
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.05
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'}

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Related Compounds

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[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
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2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
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CID 163549824
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
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[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
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[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate (CID 100921649) is [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate is O=C(O[C@@H]1CC[C@H]2CCO[C@@H]1O2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate?
The InChIKey is ITIBZOXJYFWSFV-OUCADQQQSA-N. The full InChI is InChI=1S/C14H15NO6/c16-13(9-1-3-10(4-2-9)15(17)18)21-12-6-5-11-7-8-19-14(12)20-11/h1-4,11-12,14H,5-8H2/t11-,12+,14+/m0/s1.
What are the key properties of [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate?
[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate has a molecular weight of 293.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate is sourced from PubChem (CID 100921649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).