(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol

C13H14FNO6 — CID 86718462

IUPAC(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
SMILESC[C@@]1(O)CO[C@@H]2[C@H](Oc3cc(F)ccc3[N+](=O)[O-])CO[C@@H]21
InChIInChI=1S/C13H14FNO6/c1-13(16)6-20-11-10(5-19-12(11)13)21-9-4-7(14)2-3-8(9)15(17)18/h2-4,10-12,16H,5-6H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyLNUKQAOADDWBID-FVCCEPFGSA-N
MW299.25 g/mol
LogP1.03
Rot. Bonds3

About (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol

(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol (PubChem CID 86718462) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
PubChem CID86718462
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
SMILESC[C@@]1(O)CO[C@@H]2[C@H](Oc3cc(F)ccc3[N+](=O)[O-])CO[C@@H]21
InChIInChI=1S/C13H14FNO6/c1-13(16)6-20-11-10(5-19-12(11)13)21-9-4-7(14)2-3-8(9)15(17)18/h2-4,10-12,16H,5-6H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyLNUKQAOADDWBID-FVCCEPFGSA-N
XLogP1.03
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.03
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'}

Analyze (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The IUPAC name of (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol (CID 86718462) is (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol.
What is the SMILES notation for (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The canonical SMILES for (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol is C[C@@]1(O)CO[C@@H]2[C@H](Oc3cc(F)ccc3[N+](=O)[O-])CO[C@@H]21.
What is the InChIKey of (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The InChIKey is LNUKQAOADDWBID-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H14FNO6/c1-13(16)6-20-11-10(5-19-12(11)13)21-9-4-7(14)2-3-8(9)15(17)18/h2-4,10-12,16H,5-6H2,1H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol has a molecular weight of 299.25 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-6-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol is sourced from PubChem (CID 86718462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).