(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C12H11F2NO5 — CID 86718464

IUPAC(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESO=[N+]([O-])c1ccc(F)cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2F
InChIInChI=1S/C12H11F2NO5/c13-6-1-2-8(15(16)17)9(3-6)20-10-5-19-11-7(14)4-18-12(10)11/h1-3,7,10-12H,4-5H2/t7-,10+,11+,12+/m0/s1
InChIKeyHRUSAPZRLMBVDU-FZVWWSIASA-N
MW287.22 g/mol
LogP1.62
Rot. Bonds3

About (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 86718464) has the molecular formula C12H11F2NO5 and a molecular weight of 287.22 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID86718464
Molecular FormulaC12H11F2NO5
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Name(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESO=[N+]([O-])c1ccc(F)cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2F
InChIInChI=1S/C12H11F2NO5/c13-6-1-2-8(15(16)17)9(3-6)20-10-5-19-11-7(14)4-18-12(10)11/h1-3,7,10-12H,4-5H2/t7-,10+,11+,12+/m0/s1
InChIKeyHRUSAPZRLMBVDU-FZVWWSIASA-N
XLogP1.62
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 51.62
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'}

Analyze (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan with MolForge

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Launch Full Analysis

Related Compounds

(3aR,6R)-6-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 129116227
[(3R,3aR,6R,6aS)-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
CID 86718458
3-(5-fluoro-2-nitrophenoxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one
CID 129117078
(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
(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran
CID 140791687
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene
CID 76781895
(3S,5S)-3-(5-fluoro-2-nitrophenoxy)-5-methyloxolan-2-one
CID 51923988
3-(5-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 76781898
8-(5-fluoro-2-nitrophenoxy)-1,4-dioxaspiro[4.5]decane
CID 58421665

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 86718464) is (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is O=[N+]([O-])c1ccc(F)cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2F.
What is the InChIKey of (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is HRUSAPZRLMBVDU-FZVWWSIASA-N. The full InChI is InChI=1S/C12H11F2NO5/c13-6-1-2-8(15(16)17)9(3-6)20-10-5-19-11-7(14)4-18-12(10)11/h1-3,7,10-12H,4-5H2/t7-,10+,11+,12+/m0/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 287.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 86718464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).