acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol

C14H27FO13 — CID 131720789

IUPACacetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1O[C@@H](F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H11FO5.4C2H4O2/c7-6-5(11)4(10)3(9)2(1-8)12-6;4*1-2(3)4/h2-6,8-11H,1H2;4*1H3,(H,3,4)/t2-,3-,4+,5-,6-;;;;/m1..../s1
InChIKeyGBMOQJROWRVCNA-QMKHLHGBSA-N
MW422.36 g/mol
LogP-1.88
Rot. Bonds1

About acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol

acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 131720789) has the molecular formula C14H27FO13 and a molecular weight of 422.36 g/mol. Its IUPAC name is acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Nameacetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID131720789
Molecular FormulaC14H27FO13
Molecular Weight422.36 g/mol
Exact Mass422.14
IUPAC Nameacetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1O[C@@H](F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H11FO5.4C2H4O2/c7-6-5(11)4(10)3(9)2(1-8)12-6;4*1-2(3)4/h2-6,8-11H,1H2;4*1H3,(H,3,4)/t2-,3-,4+,5-,6-;;;;/m1..../s1
InChIKeyGBMOQJROWRVCNA-QMKHLHGBSA-N
XLogP-1.88
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 5-1.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166604477
(2R,3R,4R,5R)-2-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 101432360
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
N-[(3S,5S)-2-fluoro-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 90349530
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(2R,3R,4R,5R)-6-fluoro-2-(hydroxymethyl)-5-iodooxane-3,4-diol
CID 139745590
(2R,3S,4R,5R)-5-amino-6-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 22885881
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820
acetic acid;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 21287822

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol (CID 131720789) is acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1O[C@@H](F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GBMOQJROWRVCNA-QMKHLHGBSA-N. The full InChI is InChI=1S/C6H11FO5.4C2H4O2/c7-6-5(11)4(10)3(9)2(1-8)12-6;4*1-2(3)4/h2-6,8-11H,1H2;4*1H3,(H,3,4)/t2-,3-,4+,5-,6-;;;;/m1..../s1.
What are the key properties of acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol?
acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.36 g/mol, XLogP of -1.88, 1 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 131720789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).