[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate

C6H12O9S — CID 22826301

IUPAC[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
SMILESO=C[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)CO
InChIInChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1
InChIKeyACRPXCXKILJIJN-KCDKBNATSA-N
MW260.22 g/mol
LogP-3.55
Rot. Bonds7

About [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate

[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate (PubChem CID 22826301) has the molecular formula C6H12O9S and a molecular weight of 260.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
PubChem CID22826301
Molecular FormulaC6H12O9S
Molecular Weight260.22 g/mol
Exact Mass260.02
IUPAC Name[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
SMILESO=C[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)CO
InChIInChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1
InChIKeyACRPXCXKILJIJN-KCDKBNATSA-N
XLogP-3.55
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-3.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87521956
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
CID 89183763
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate (CID 22826301) is [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate is O=C[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate?
The InChIKey is ACRPXCXKILJIJN-KCDKBNATSA-N. The full InChI is InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate?
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate has a molecular weight of 260.22 g/mol, XLogP of -3.55, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate is sourced from PubChem (CID 22826301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).