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

C12H18O12 — CID 22855900

IUPAC2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
SMILESO=C[C@H](OC(=O)CC(O)(CC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H18O12/c13-3-5(15)9(19)10(20)6(4-14)24-8(18)2-12(23,11(21)22)1-7(16)17/h4-6,9-10,13,15,19-20,23H,1-3H2,(H,16,17)(H,21,22)/t5-,6+,9-,10-,12?/m1/s1
InChIKeyIYWFBVGSUGKYME-OGBBFBBLSA-N
MW354.26 g/mol
LogP-4.15
Rot. Bonds11

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

2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid (PubChem CID 22855900) has the molecular formula C12H18O12 and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
PubChem CID22855900
Molecular FormulaC12H18O12
Molecular Weight354.26 g/mol
Exact Mass354.08
IUPAC Name2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
SMILESO=C[C@H](OC(=O)CC(O)(CC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H18O12/c13-3-5(15)9(19)10(20)6(4-14)24-8(18)2-12(23,11(21)22)1-7(16)17/h4-6,9-10,13,15,19-20,23H,1-3H2,(H,16,17)(H,21,22)/t5-,6+,9-,10-,12?/m1/s1
InChIKeyIYWFBVGSUGKYME-OGBBFBBLSA-N
XLogP-4.15
TPSA219.12 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.26
LogP ≤ 5-4.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[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
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
2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174335379
2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87290153
2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid
CID 18390944
(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 57134654
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
CID 173253240
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160666361

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid (CID 22855900) is 2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid is O=C[C@H](OC(=O)CC(O)(CC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid?
The InChIKey is IYWFBVGSUGKYME-OGBBFBBLSA-N. The full InChI is InChI=1S/C12H18O12/c13-3-5(15)9(19)10(20)6(4-14)24-8(18)2-12(23,11(21)22)1-7(16)17/h4-6,9-10,13,15,19-20,23H,1-3H2,(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,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid has a molecular weight of 354.26 g/mol, XLogP of -4.15, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid is sourced from PubChem (CID 22855900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).