2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid

C12H20O12 — CID 54495238

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

About 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid (PubChem CID 54495238) has the molecular formula C12H20O12 and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
PubChem CID54495238
Molecular FormulaC12H20O12
Molecular Weight356.28 g/mol
Exact Mass356.10
IUPAC Name2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H20O12/c13-3-5(14)9(19)10(20)6(15)4-24-8(18)2-12(23,11(21)22)1-7(16)17/h5-6,9-10,13-15,19-20,23H,1-4H2,(H,16,17)(H,21,22)/t5-,6-,9-,10-,12?/m1/s1
InChIKeyXYPFRPQOTMTBGI-XWKKHKNVSA-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-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87290153
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-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
CID 88815200
tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))
CID 173084170
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
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
5-oxo-5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]pentanoic acid
CID 87196720
carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 174644385
2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 59999876
azane;2-hydroxy-2-[2-(2-hydroxyethoxy)-2-oxoethyl]butanedioic acid
CID 175234551

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid (CID 54495238) is 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid?
The InChIKey is XYPFRPQOTMTBGI-XWKKHKNVSA-N. The full InChI is InChI=1S/C12H20O12/c13-3-5(14)9(19)10(20)6(15)4-24-8(18)2-12(23,11(21)22)1-7(16)17/h5-6,9-10,13-15,19-20,23H,1-4H2,(H,16,17)(H,21,22)/t5-,6-,9-,10-,12?/m1/s1.
What are the key properties of 2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]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-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid is sourced from PubChem (CID 54495238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).