(2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate

C12H19O11- — CID 59844550

IUPAC(2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate
SMILESO=C1O[C@H]([C@@H](O)CO)C([O-])C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H19O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-10,12-18H,1-2H2/q-1/t3-,4+,5+,6-,7+,8?,9+,10?,12+/m0/s1
InChIKeyLUUROIKFIKBVPO-KFTBLGKVSA-N
MW339.27 g/mol
LogP-5.82
Rot. Bonds5

About (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate

(2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate (PubChem CID 59844550) has the molecular formula C12H19O11- and a molecular weight of 339.27 g/mol. Its IUPAC name is (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate.

Molecular Properties

Compound Name(2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate
PubChem CID59844550
Molecular FormulaC12H19O11-
Molecular Weight339.27 g/mol
Exact Mass339.09
IUPAC Name(2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate
SMILESO=C1O[C@H]([C@@H](O)CO)C([O-])C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H19O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-10,12-18H,1-2H2/q-1/t3-,4+,5+,6-,7+,8?,9+,10?,12+/m0/s1
InChIKeyLUUROIKFIKBVPO-KFTBLGKVSA-N
XLogP-5.82
TPSA189.20 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500339.27
LogP ≤ 5-5.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate with MolForge

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Related Compounds

2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one
CID 90944426
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-3-olate
CID 142364364
(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936726
(3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936725
(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 5460047
(2S,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 11466233
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate?
The IUPAC name of (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate (CID 59844550) is (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate.
What is the SMILES notation for (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate?
The canonical SMILES for (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate is O=C1O[C@H]([C@@H](O)CO)C([O-])C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate?
The InChIKey is LUUROIKFIKBVPO-KFTBLGKVSA-N. The full InChI is InChI=1S/C12H19O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-10,12-18H,1-2H2/q-1/t3-,4+,5+,6-,7+,8?,9+,10?,12+/m0/s1.
What are the key properties of (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate?
(2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate has a molecular weight of 339.27 g/mol, XLogP of -5.82, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate is sourced from PubChem (CID 59844550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).