[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate

C13H13NO8 — CID 25179315

IUPAC[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate
SMILESO=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C13H13NO8/c15-8-4-2-1-3-7(8)13(16)21-9-5-19-12-10(22-14(17)18)6-20-11(9)12/h1-4,9-12,15H,5-6H2/t9-,10+,11-,12-/m1/s1
InChIKeyHRGCZOFVFVBTEL-WRWGMCAJSA-N
MW311.25 g/mol
LogP0.29
Rot. Bonds4

About [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate

[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate (PubChem CID 25179315) has the molecular formula C13H13NO8 and a molecular weight of 311.25 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate
PubChem CID25179315
Molecular FormulaC13H13NO8
Molecular Weight311.25 g/mol
Exact Mass311.06
IUPAC Name[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate
SMILESO=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C13H13NO8/c15-8-4-2-1-3-7(8)13(16)21-9-5-19-12-10(22-14(17)18)6-20-11(9)12/h1-4,9-12,15H,5-6H2/t9-,10+,11-,12-/m1/s1
InChIKeyHRGCZOFVFVBTEL-WRWGMCAJSA-N
XLogP0.29
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate?
The IUPAC name of [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate (CID 25179315) is [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate?
The canonical SMILES for [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate is O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])c1ccccc1O.
What is the InChIKey of [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate?
The InChIKey is HRGCZOFVFVBTEL-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H13NO8/c15-8-4-2-1-3-7(8)13(16)21-9-5-19-12-10(22-14(17)18)6-20-11(9)12/h1-4,9-12,15H,5-6H2/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate?
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate has a molecular weight of 311.25 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate is sourced from PubChem (CID 25179315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).