[(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate

C17H26FNO9 — CID 102386458

IUPAC[(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(F)O[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H26FNO9/c1-8(20)24-12-11(7-19-16(23)28-17(4,5)6)27-15(18)14(26-10(3)22)13(12)25-9(2)21/h11-15H,7H2,1-6H3,(H,19,23)/t11-,12+,13+,14-,15?/m1/s1
InChIKeyYPDSIVZXOBNLPU-GVLTWOEFSA-N
MW407.39 g/mol
LogP1.00
Rot. Bonds5

About [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate (PubChem CID 102386458) has the molecular formula C17H26FNO9 and a molecular weight of 407.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate
PubChem CID102386458
Molecular FormulaC17H26FNO9
Molecular Weight407.39 g/mol
Exact Mass407.16
IUPAC Name[(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(F)O[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H26FNO9/c1-8(20)24-12-11(7-19-16(23)28-17(4,5)6)27-15(18)14(26-10(3)22)13(12)25-9(2)21/h11-15H,7H2,1-6H3,(H,19,23)/t11-,12+,13+,14-,15?/m1/s1
InChIKeyYPDSIVZXOBNLPU-GVLTWOEFSA-N
XLogP1.00
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[(2R,3S)-3-ethenyloxiran-2-yl]methyl]carbamate
CID 100948093
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
CID 10787445
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-2-yl]methyl acetate
CID 11663767
tert-butyl N-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]carbamate
CID 130763729
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
CID 124525156
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]oxan-2-yl]methyl acetate
CID 122218195
tert-butyl N-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21029270
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139700471

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate (CID 102386458) is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(F)O[C@@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate?
The InChIKey is YPDSIVZXOBNLPU-GVLTWOEFSA-N. The full InChI is InChI=1S/C17H26FNO9/c1-8(20)24-12-11(7-19-16(23)28-17(4,5)6)27-15(18)14(26-10(3)22)13(12)25-9(2)21/h11-15H,7H2,1-6H3,(H,19,23)/t11-,12+,13+,14-,15?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate?
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate has a molecular weight of 407.39 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate is sourced from PubChem (CID 102386458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).