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

C12H19NaO12 — CID 173318336

IUPACsodium;hydride;2-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.[H-].[Na+]
InChIInChI=1S/C12H18O12.Na.H/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);;/q;+1;-1/t5-,6+,9-,10-,12?;;/m1../s1
InChIKeyWUCSPXJMNXJUEB-WLOFWDDISA-N
MW378.26 g/mol
LogP-7.03
Rot. Bonds11

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

sodium;hydride;2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid (PubChem CID 173318336) has the molecular formula C12H19NaO12 and a molecular weight of 378.26 g/mol. Its IUPAC name is sodium;hydride;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 Namesodium;hydride;2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
PubChem CID173318336
Molecular FormulaC12H19NaO12
Molecular Weight378.26 g/mol
Exact Mass378.08
IUPAC Namesodium;hydride;2-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.[H-].[Na+]
InChIInChI=1S/C12H18O12.Na.H/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);;/q;+1;-1/t5-,6+,9-,10-,12?;;/m1../s1
InChIKeyWUCSPXJMNXJUEB-WLOFWDDISA-N
XLogP-7.03
TPSA219.12 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 5-7.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;hydride;2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid with MolForge

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Related Compounds

2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
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-[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
2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87290153
disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175512394
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
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)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 57134654

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;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 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) is sodium;hydride;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 sodium;hydride;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 sodium;hydride;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.[H-].[Na+].
What is the InChIKey of sodium;hydride;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 WUCSPXJMNXJUEB-WLOFWDDISA-N. The full InChI is InChI=1S/C12H18O12.Na.H/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);;/q;+1;-1/t5-,6+,9-,10-,12?;;/m1../s1.
What are the key properties of sodium;hydride;2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid?
sodium;hydride;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 378.26 g/mol, XLogP of -7.03, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;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 173318336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).