2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid

C6H12O7 — CID 5165850

IUPAC2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
SMILESO=C(O)C(O)(CO)C(O)C(O)CO
InChIInChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)
InChIKeyXONDRGRALZTVKD-UHFFFAOYSA-N
MW196.15 g/mol
LogP-3.49
Rot. Bonds5

About 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid

2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid (PubChem CID 5165850) has the molecular formula C6H12O7 and a molecular weight of 196.15 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
PubChem CID5165850
Molecular FormulaC6H12O7
Molecular Weight196.15 g/mol
Exact Mass196.06
IUPAC Name2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
SMILESO=C(O)C(O)(CO)C(O)C(O)CO
InChIInChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)
InChIKeyXONDRGRALZTVKD-UHFFFAOYSA-N
XLogP-3.49
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.15
LogP ≤ 5-3.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid?
The IUPAC name of 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid (CID 5165850) is 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid?
The canonical SMILES for 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid is O=C(O)C(O)(CO)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid?
The InChIKey is XONDRGRALZTVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12).
What are the key properties of 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid?
2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid has a molecular weight of 196.15 g/mol, XLogP of -3.49, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid is sourced from PubChem (CID 5165850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).