[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate

C8H13ClO6 — CID 142625830

IUPAC[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
SMILESCC(=O)O[C@]1(Cl)C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C8H13ClO6/c1-4(11)14-8(9)2-5(12)7(13)6(3-10)15-8/h5-7,10,12-13H,2-3H2,1H3/t5-,6-,7+,8-/m1/s1
InChIKeyJANGKMLVKZKXMM-OOJXKGFFSA-N
MW240.64 g/mol
LogP-1.05
Rot. Bonds2

About [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate

[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate (PubChem CID 142625830) has the molecular formula C8H13ClO6 and a molecular weight of 240.64 g/mol. Its IUPAC name is [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
PubChem CID142625830
Molecular FormulaC8H13ClO6
Molecular Weight240.64 g/mol
Exact Mass240.04
IUPAC Name[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
SMILESCC(=O)O[C@]1(Cl)C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C8H13ClO6/c1-4(11)14-8(9)2-5(12)7(13)6(3-10)15-8/h5-7,10,12-13H,2-3H2,1H3/t5-,6-,7+,8-/m1/s1
InChIKeyJANGKMLVKZKXMM-OOJXKGFFSA-N
XLogP-1.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 54299444
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
CID 126761088
[(3S,4S,5R)-2,3-diacetyl-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 20765489
[(6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 174030292
[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91850704
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] acetate
CID 90165528
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 21336534

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate?
The IUPAC name of [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate (CID 142625830) is [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate.
What is the SMILES notation for [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate?
The canonical SMILES for [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate is CC(=O)O[C@]1(Cl)C[C@@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate?
The InChIKey is JANGKMLVKZKXMM-OOJXKGFFSA-N. The full InChI is InChI=1S/C8H13ClO6/c1-4(11)14-8(9)2-5(12)7(13)6(3-10)15-8/h5-7,10,12-13H,2-3H2,1H3/t5-,6-,7+,8-/m1/s1.
What are the key properties of [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate?
[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate has a molecular weight of 240.64 g/mol, XLogP of -1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate is sourced from PubChem (CID 142625830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).