ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C8H16O7 — CID 161182405

IUPACethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C6H10O7.C2H6/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2/h1-5,8-11H,(H,12,13);1-2H3/t2-,3+,4-,5-;/m0./s1
InChIKeyUSQHEXFXLZMIBB-JSCKKFHOSA-N
MW224.21 g/mol
LogP-2.26
Rot. Bonds5

About ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 161182405) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Nameethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID161182405
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Nameethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C6H10O7.C2H6/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2/h1-5,8-11H,(H,12,13);1-2H3/t2-,3+,4-,5-;/m0./s1
InChIKeyUSQHEXFXLZMIBB-JSCKKFHOSA-N
XLogP-2.26
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174175458
potassium;cobalt(2+);tris((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate);heptakis((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid)
CID 161254987
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540
bis((2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 158898171
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161449030
2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 159740695
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
(2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid
CID 87194699
trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174826571

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 161182405) is ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is CC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is USQHEXFXLZMIBB-JSCKKFHOSA-N. The full InChI is InChI=1S/C6H10O7.C2H6/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2/h1-5,8-11H,(H,12,13);1-2H3/t2-,3+,4-,5-;/m0./s1.
What are the key properties of ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 224.21 g/mol, XLogP of -2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 161182405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).