(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran

C12H12FNO5 — CID 140791687

IUPAC(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran
SMILESCO[C@H]1C=C[C@H](Oc2cc(F)ccc2[N+](=O)[O-])CO1
InChIInChI=1S/C12H12FNO5/c1-17-12-5-3-9(7-18-12)19-11-6-8(13)2-4-10(11)14(15)16/h2-6,9,12H,7H2,1H3/t9-,12+/m0/s1
InChIKeyCYMSXYAVRAZSCG-JOYOIKCWSA-N
MW269.23 g/mol
LogP2.04
Rot. Bonds4

About (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran

(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran (PubChem CID 140791687) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran
PubChem CID140791687
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran
SMILESCO[C@H]1C=C[C@H](Oc2cc(F)ccc2[N+](=O)[O-])CO1
InChIInChI=1S/C12H12FNO5/c1-17-12-5-3-9(7-18-12)19-11-6-8(13)2-4-10(11)14(15)16/h2-6,9,12H,7H2,1H3/t9-,12+/m0/s1
InChIKeyCYMSXYAVRAZSCG-JOYOIKCWSA-N
XLogP2.04
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6S,6aS)-6-fluoro-3-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 86718464
2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene
CID 76781895
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
(3S,5S)-3-(5-fluoro-2-nitrophenoxy)-5-methyloxolan-2-one
CID 51923988
(3aR,6R)-6-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 129116227
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160
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
[(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
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389
tert-butyl-[(1S,3R)-3-(5-fluoro-2-nitrophenoxy)cyclohexyl]oxy-dimethylsilane
CID 58421666

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran?
The IUPAC name of (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran (CID 140791687) is (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran?
The canonical SMILES for (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran is CO[C@H]1C=C[C@H](Oc2cc(F)ccc2[N+](=O)[O-])CO1.
What is the InChIKey of (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran?
The InChIKey is CYMSXYAVRAZSCG-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H12FNO5/c1-17-12-5-3-9(7-18-12)19-11-6-8(13)2-4-10(11)14(15)16/h2-6,9,12H,7H2,1H3/t9-,12+/m0/s1.
What are the key properties of (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran?
(3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran has a molecular weight of 269.23 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(5-fluoro-2-nitrophenoxy)-6-methoxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 140791687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).