[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate

C8H13ClO7 — CID 163587243

IUPAC[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C8H13ClO7/c9-1-4(11)16-8-7(14)6(13)5(12)3(2-10)15-8/h3,5-8,10,12-14H,1-2H2/t3?,5-,6?,7?,8+/m1/s1
InChIKeyGMMWEZBZANPYOC-RGELLDLNSA-N
MW256.64 g/mol
LogP-2.43
Rot. Bonds3

About [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate

[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate (PubChem CID 163587243) has the molecular formula C8H13ClO7 and a molecular weight of 256.64 g/mol. Its IUPAC name is [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate
PubChem CID163587243
Molecular FormulaC8H13ClO7
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Name[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C8H13ClO7/c9-1-4(11)16-8-7(14)6(13)5(12)3(2-10)15-8/h3,5-8,10,12-14H,1-2H2/t3?,5-,6?,7?,8+/m1/s1
InChIKeyGMMWEZBZANPYOC-RGELLDLNSA-N
XLogP-2.43
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
CID 22859874
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybutanoate
CID 91004756
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
6-oxo-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 141478226
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate?
The IUPAC name of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate (CID 163587243) is [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate.
What is the SMILES notation for [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate?
The canonical SMILES for [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate is O=C(CCl)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate?
The InChIKey is GMMWEZBZANPYOC-RGELLDLNSA-N. The full InChI is InChI=1S/C8H13ClO7/c9-1-4(11)16-8-7(14)6(13)5(12)3(2-10)15-8/h3,5-8,10,12-14H,1-2H2/t3?,5-,6?,7?,8+/m1/s1.
What are the key properties of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate?
[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate has a molecular weight of 256.64 g/mol, XLogP of -2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate is sourced from PubChem (CID 163587243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).