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

C9H16O9 — CID 67243527

IUPAC[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate
SMILESO=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C(O)CO
InChIInChI=1S/C9H16O9/c10-1-3(12)8(15)18-7-6(14)5(13)4(2-11)17-9(7)16/h3-7,9-14,16H,1-2H2/t3?,4-,5-,6+,7-,9+/m1/s1
InChIKeyJGVQAKUVFCREQO-OAFYODMZSA-N
MW268.22 g/mol
LogP-4.32
Rot. Bonds4

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

[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate (PubChem CID 67243527) has the molecular formula C9H16O9 and a molecular weight of 268.22 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate
PubChem CID67243527
Molecular FormulaC9H16O9
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate
SMILESO=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C(O)CO
InChIInChI=1S/C9H16O9/c10-1-3(12)8(15)18-7-6(14)5(13)4(2-11)17-9(7)16/h3-7,9-14,16H,1-2H2/t3?,4-,5-,6+,7-,9+/m1/s1
InChIKeyJGVQAKUVFCREQO-OAFYODMZSA-N
XLogP-4.32
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.22
LogP ≤ 5-4.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate with MolForge

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Related Compounds

[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxypentanoate
CID 69182637
(3S,4S,5S,6R)-6-(hydroxymethyl)-3-silyloxyoxane-2,4,5-triol
CID 173027659
(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 67720038
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 56940682
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-hydroxypropoxy)oxane-2,4,5-triol
CID 146628954
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
ethane;(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 170573273

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate (CID 67243527) is [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate is O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C(O)CO.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate?
The InChIKey is JGVQAKUVFCREQO-OAFYODMZSA-N. The full InChI is InChI=1S/C9H16O9/c10-1-3(12)8(15)18-7-6(14)5(13)4(2-11)17-9(7)16/h3-7,9-14,16H,1-2H2/t3?,4-,5-,6+,7-,9+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate?
[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate has a molecular weight of 268.22 g/mol, XLogP of -4.32, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate is sourced from PubChem (CID 67243527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).