[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate

C14H15NO5 — CID 163549824

IUPAC[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CC[C@@H]2CCO[C@@H]21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO5/c16-14(10-1-4-11(5-2-10)15(17)18)20-12-6-3-9-7-8-19-13(9)12/h1-2,4-5,9,12-13H,3,6-8H2/t9-,12-,13+/m1/s1
InChIKeyFIDGTWBSPHUDGU-WQAKAFBOSA-N
MW277.28 g/mol
LogP2.32
Rot. Bonds3

About [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate

[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate (PubChem CID 163549824) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
PubChem CID163549824
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CC[C@@H]2CCO[C@@H]21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO5/c16-14(10-1-4-11(5-2-10)15(17)18)20-12-6-3-9-7-8-19-13(9)12/h1-2,4-5,9,12-13H,3,6-8H2/t9-,12-,13+/m1/s1
InChIKeyFIDGTWBSPHUDGU-WQAKAFBOSA-N
XLogP2.32
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.32
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

[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
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CID 100921649
[(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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CID 139053549
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate?
The IUPAC name of [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate (CID 163549824) is [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate?
The canonical SMILES for [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate is O=C(O[C@@H]1CC[C@@H]2CCO[C@@H]21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate?
The InChIKey is FIDGTWBSPHUDGU-WQAKAFBOSA-N. The full InChI is InChI=1S/C14H15NO5/c16-14(10-1-4-11(5-2-10)15(17)18)20-12-6-3-9-7-8-19-13(9)12/h1-2,4-5,9,12-13H,3,6-8H2/t9-,12-,13+/m1/s1.
What are the key properties of [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate?
[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate has a molecular weight of 277.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate is sourced from PubChem (CID 163549824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).