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

C6H14O10S — CID 89183763

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
SMILESO.O=C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O9S.H2O/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14;/h2-7,9-11H,1H2,(H,12,13,14);1H2/t3-,4+,5+,6-;/m1./s1
InChIKeyAQDDYJUIWPFJJW-OLALXQGDSA-N
MW278.24 g/mol
LogP-4.38
Rot. Bonds7

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

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate (PubChem CID 89183763) has the molecular formula C6H14O10S and a molecular weight of 278.24 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
PubChem CID89183763
Molecular FormulaC6H14O10S
Molecular Weight278.24 g/mol
Exact Mass278.03
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
SMILESO.O=C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O9S.H2O/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14;/h2-7,9-11H,1H2,(H,12,13,14);1H2/t3-,4+,5+,6-;/m1./s1
InChIKeyAQDDYJUIWPFJJW-OLALXQGDSA-N
XLogP-4.38
TPSA193.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 5-4.38
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
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate
CID 129202505
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
CID 4657515
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 121378712
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate (CID 89183763) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate is O.O=C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate?
The InChIKey is AQDDYJUIWPFJJW-OLALXQGDSA-N. The full InChI is InChI=1S/C6H12O9S.H2O/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14;/h2-7,9-11H,1H2,(H,12,13,14);1H2/t3-,4+,5+,6-;/m1./s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate has a molecular weight of 278.24 g/mol, XLogP of -4.38, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate is sourced from PubChem (CID 89183763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).