(1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one

C12H13NO6 — CID 71726384

IUPAC(1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one
SMILESO=C1OC[C@]2([N+](=O)[O-])[C@H](c3ccco3)[C@H]1CC[C@@H]2O
InChIInChI=1S/C12H13NO6/c14-9-4-3-7-10(8-2-1-5-18-8)12(9,13(16)17)6-19-11(7)15/h1-2,5,7,9-10,14H,3-4,6H2/t7-,9+,10+,12-/m1/s1
InChIKeyCDXAAOVOGMJGJK-WCXZBXRPSA-N
MW267.24 g/mol
LogP0.71
Rot. Bonds2

About (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one

(1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one (PubChem CID 71726384) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name(1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one
PubChem CID71726384
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name(1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one
SMILESO=C1OC[C@]2([N+](=O)[O-])[C@H](c3ccco3)[C@H]1CC[C@@H]2O
InChIInChI=1S/C12H13NO6/c14-9-4-3-7-10(8-2-1-5-18-8)12(9,13(16)17)6-19-11(7)15/h1-2,5,7,9-10,14H,3-4,6H2/t7-,9+,10+,12-/m1/s1
InChIKeyCDXAAOVOGMJGJK-WCXZBXRPSA-N
XLogP0.71
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one?
The IUPAC name of (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one (CID 71726384) is (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one is O=C1OC[C@]2([N+](=O)[O-])[C@H](c3ccco3)[C@H]1CC[C@@H]2O.
What is the InChIKey of (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one?
The InChIKey is CDXAAOVOGMJGJK-WCXZBXRPSA-N. The full InChI is InChI=1S/C12H13NO6/c14-9-4-3-7-10(8-2-1-5-18-8)12(9,13(16)17)6-19-11(7)15/h1-2,5,7,9-10,14H,3-4,6H2/t7-,9+,10+,12-/m1/s1.
What are the key properties of (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one?
(1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one has a molecular weight of 267.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 71726384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).