[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate

C15H15FN2O10 — CID 172882906

IUPAC[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](F)[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])OC[C@H]1OC(C)=O
InChIInChI=1S/C15H15FN2O10/c1-7(19)26-12-6-25-15(13(16)14(12)27-8(2)20)28-11-4-3-9(17(21)22)5-10(11)18(23)24/h3-5,12-15H,6H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeySBDPBHVZUYKNFP-CBBWQLFWSA-N
MW402.29 g/mol
LogP1.44
Rot. Bonds6

About [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate

[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate (PubChem CID 172882906) has the molecular formula C15H15FN2O10 and a molecular weight of 402.29 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
PubChem CID172882906
Molecular FormulaC15H15FN2O10
Molecular Weight402.29 g/mol
Exact Mass402.07
IUPAC Name[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](F)[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])OC[C@H]1OC(C)=O
InChIInChI=1S/C15H15FN2O10/c1-7(19)26-12-6-25-15(13(16)14(12)27-8(2)20)28-11-4-3-9(17(21)22)5-10(11)18(23)24/h3-5,12-15H,6H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeySBDPBHVZUYKNFP-CBBWQLFWSA-N
XLogP1.44
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol
CID 155887225
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 71307117
[4,5-diacetyloxy-6-[4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 45040088
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 101384613
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5R)-3,5-diacetyloxy-2-(4-nitrophenoxy)oxan-4-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 101384612
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670
[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate
CID 45040066
(2R,3S,4S,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 57496872
(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 87761802
[(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate
CID 71182431
[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate
CID 121300807

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate (CID 172882906) is [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](F)[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate?
The InChIKey is SBDPBHVZUYKNFP-CBBWQLFWSA-N. The full InChI is InChI=1S/C15H15FN2O10/c1-7(19)26-12-6-25-15(13(16)14(12)27-8(2)20)28-11-4-3-9(17(21)22)5-10(11)18(23)24/h3-5,12-15H,6H2,1-2H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate?
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate has a molecular weight of 402.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate is sourced from PubChem (CID 172882906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).