[(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate

C15H24FNO7 — CID 25181805

IUPAC[(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate
SMILESCCCCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CF)O[C@@H]1O
InChIInChI=1S/C15H24FNO7/c1-4-5-6-11(20)17-12-14(23-9(3)19)13(22-8(2)18)10(7-16)24-15(12)21/h10,12-15,21H,4-7H2,1-3H3,(H,17,20)/t10-,12-,13-,14-,15+/m1/s1
InChIKeyBQEQHEQZGKHEPN-GZENYHORSA-N
MW349.36 g/mol
LogP0.21
Rot. Bonds7

About [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate (PubChem CID 25181805) has the molecular formula C15H24FNO7 and a molecular weight of 349.36 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate
PubChem CID25181805
Molecular FormulaC15H24FNO7
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC Name[(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate
SMILESCCCCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CF)O[C@@H]1O
InChIInChI=1S/C15H24FNO7/c1-4-5-6-11(20)17-12-14(23-9(3)19)13(22-8(2)18)10(7-16)24-15(12)21/h10,12-15,21H,4-7H2,1-3H3,(H,17,20)/t10-,12-,13-,14-,15+/m1/s1
InChIKeyBQEQHEQZGKHEPN-GZENYHORSA-N
XLogP0.21
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate
CID 54596859
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(2S,3S,4R)-4,5-diacetyloxy-2-(fluoromethyl)oxolan-3-yl] acetate
CID 54559417
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(2-deuterioacetyl)amino]-6-hydroxyoxan-2-yl]methyl acetate
CID 141132930
[(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
CID 167554257
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
[4,5,6-triacetyloxy-2-(fluoromethyl)oxan-3-yl] acetate
CID 539135
2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid
CID 22848782
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate (CID 25181805) is [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate is CCCCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CF)O[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate?
The InChIKey is BQEQHEQZGKHEPN-GZENYHORSA-N. The full InChI is InChI=1S/C15H24FNO7/c1-4-5-6-11(20)17-12-14(23-9(3)19)13(22-8(2)18)10(7-16)24-15(12)21/h10,12-15,21H,4-7H2,1-3H3,(H,17,20)/t10-,12-,13-,14-,15+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate has a molecular weight of 349.36 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate is sourced from PubChem (CID 25181805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).