[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate

C12H18N2O11 — CID 58209361

IUPAC[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
SMILESO=C(CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C12H18N2O11/c15-8-5-21-12-9(6-22-11(8)12)24-10(16)3-1-2-7(25-14(19)20)4-23-13(17)18/h7-9,11-12,15H,1-6H2/t7-,8-,9-,11-,12-/m1/s1
InChIKeyHLBYTUKKFDKGBQ-VFWMFTPISA-N
MW366.28 g/mol
LogP-0.99
Rot. Bonds10

About [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate

[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate (PubChem CID 58209361) has the molecular formula C12H18N2O11 and a molecular weight of 366.28 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
PubChem CID58209361
Molecular FormulaC12H18N2O11
Molecular Weight366.28 g/mol
Exact Mass366.09
IUPAC Name[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
SMILESO=C(CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C12H18N2O11/c15-8-5-21-12-9(6-22-11(8)12)24-10(16)3-1-2-7(25-14(19)20)4-23-13(17)18/h7-9,11-12,15H,1-6H2/t7-,8-,9-,11-,12-/m1/s1
InChIKeyHLBYTUKKFDKGBQ-VFWMFTPISA-N
XLogP-0.99
TPSA169.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate (CID 58209361) is [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate is O=C(CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate?
The InChIKey is HLBYTUKKFDKGBQ-VFWMFTPISA-N. The full InChI is InChI=1S/C12H18N2O11/c15-8-5-21-12-9(6-22-11(8)12)24-10(16)3-1-2-7(25-14(19)20)4-23-13(17)18/h7-9,11-12,15H,1-6H2/t7-,8-,9-,11-,12-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate?
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate has a molecular weight of 366.28 g/mol, XLogP of -0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate is sourced from PubChem (CID 58209361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).