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

C7H12O7 — CID 22879651

IUPAC(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid
SMILESC[C@@](O)([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C7H12O7/c1-7(14,5(11)6(12)13)4(10)3(9)2-8/h2-5,9-11,14H,1H3,(H,12,13)/t3-,4+,5+,7-/m0/s1
InChIKeyXEZAVSPANPMMPH-OHKRPGQBSA-N
MW208.17 g/mol
LogP-2.90
Rot. Bonds5

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

(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid (PubChem CID 22879651) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid
PubChem CID22879651
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid
SMILESC[C@@](O)([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C7H12O7/c1-7(14,5(11)6(12)13)4(10)3(9)2-8/h2-5,9-11,14H,1H3,(H,12,13)/t3-,4+,5+,7-/m0/s1
InChIKeyXEZAVSPANPMMPH-OHKRPGQBSA-N
XLogP-2.90
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid?
The IUPAC name of (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid (CID 22879651) is (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid is C[C@@](O)([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid?
The InChIKey is XEZAVSPANPMMPH-OHKRPGQBSA-N. The full InChI is InChI=1S/C7H12O7/c1-7(14,5(11)6(12)13)4(10)3(9)2-8/h2-5,9-11,14H,1H3,(H,12,13)/t3-,4+,5+,7-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid?
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid has a molecular weight of 208.17 g/mol, XLogP of -2.90, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methyl-6-oxohexanoic acid is sourced from PubChem (CID 22879651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).