2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid

C12H20O12 — CID 88815200

IUPAC2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)C(=O)O
InChIInChI=1S/C12H20O12/c13-3-5(15)9(20)10(6(16)4-14)24-8(19)2-12(23,11(21)22)1-7(17)18/h5-6,9-10,13-16,20,23H,1-4H2,(H,17,18)(H,21,22)/t5-,6+,9+,10-,12?/m1/s1
InChIKeyVRLHQCZGVAXVHS-JPKONSTJSA-N
MW356.28 g/mol
LogP-4.35
Rot. Bonds11

About 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid (PubChem CID 88815200) has the molecular formula C12H20O12 and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
PubChem CID88815200
Molecular FormulaC12H20O12
Molecular Weight356.28 g/mol
Exact Mass356.10
IUPAC Name2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)C(=O)O
InChIInChI=1S/C12H20O12/c13-3-5(15)9(20)10(6(16)4-14)24-8(19)2-12(23,11(21)22)1-7(17)18/h5-6,9-10,13-16,20,23H,1-4H2,(H,17,18)(H,21,22)/t5-,6+,9+,10-,12?/m1/s1
InChIKeyVRLHQCZGVAXVHS-JPKONSTJSA-N
XLogP-4.35
TPSA222.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.28
LogP ≤ 5-4.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid with MolForge

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Related Compounds

azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87393097
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238
sodium;hydride;2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 173318336
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
CID 173253240
carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 174644385
2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
CID 141090549
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol;hydrofluoride
CID 174525270
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 174618954
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid (CID 88815200) is 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid?
The InChIKey is VRLHQCZGVAXVHS-JPKONSTJSA-N. The full InChI is InChI=1S/C12H20O12/c13-3-5(15)9(20)10(6(16)4-14)24-8(19)2-12(23,11(21)22)1-7(17)18/h5-6,9-10,13-16,20,23H,1-4H2,(H,17,18)(H,21,22)/t5-,6+,9+,10-,12?/m1/s1.
What are the key properties of 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid has a molecular weight of 356.28 g/mol, XLogP of -4.35, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid is sourced from PubChem (CID 88815200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).