4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid

C10H18O9 — CID 54319258

IUPAC4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
SMILESO=C(O)CCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H18O9/c11-3-5(12)9(17)10(18)6(13)4-19-8(16)2-1-7(14)15/h5-6,9-13,17-18H,1-4H2,(H,14,15)/t5-,6+,9-,10-/m1/s1
InChIKeySQLSUCRRBLLJNU-MLTZYSBQSA-N
MW282.25 g/mol
LogP-3.17
Rot. Bonds9

About 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid

4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid (PubChem CID 54319258) has the molecular formula C10H18O9 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
PubChem CID54319258
Molecular FormulaC10H18O9
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
SMILESO=C(O)CCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H18O9/c11-3-5(12)9(17)10(18)6(13)4-19-8(16)2-1-7(14)15/h5-6,9-13,17-18H,1-4H2,(H,14,15)/t5-,6+,9-,10-/m1/s1
InChIKeySQLSUCRRBLLJNU-MLTZYSBQSA-N
XLogP-3.17
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.25
LogP ≤ 5-3.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid (CID 54319258) is 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid is O=C(O)CCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid?
The InChIKey is SQLSUCRRBLLJNU-MLTZYSBQSA-N. The full InChI is InChI=1S/C10H18O9/c11-3-5(12)9(17)10(18)6(13)4-19-8(16)2-1-7(14)15/h5-6,9-13,17-18H,1-4H2,(H,14,15)/t5-,6+,9-,10-/m1/s1.
What are the key properties of 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid?
4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid has a molecular weight of 282.25 g/mol, XLogP of -3.17, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid is sourced from PubChem (CID 54319258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).