2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid

C21H24O5 — CID 70041781

IUPAC2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
SMILESCOC(=O)C(C)(Cc1ccccc1)C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24O5/c1-21(20(25)26-2,14-16-11-7-4-8-12-16)18(22)17(19(23)24)13-15-9-5-3-6-10-15/h3-12,17-18,22H,13-14H2,1-2H3,(H,23,24)
InChIKeyBGLHWRSTQJVZKX-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.71
Rot. Bonds8

About 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid

2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid (PubChem CID 70041781) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
PubChem CID70041781
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
SMILESCOC(=O)C(C)(Cc1ccccc1)C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24O5/c1-21(20(25)26-2,14-16-11-7-4-8-12-16)18(22)17(19(23)24)13-15-9-5-3-6-10-15/h3-12,17-18,22H,13-14H2,1-2H3,(H,23,24)
InChIKeyBGLHWRSTQJVZKX-UHFFFAOYSA-N
XLogP2.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic 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 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The IUPAC name of 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid (CID 70041781) is 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid is COC(=O)C(C)(Cc1ccccc1)C(O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The InChIKey is BGLHWRSTQJVZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-21(20(25)26-2,14-16-11-7-4-8-12-16)18(22)17(19(23)24)13-15-9-5-3-6-10-15/h3-12,17-18,22H,13-14H2,1-2H3,(H,23,24).
What are the key properties of 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid has a molecular weight of 356.42 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 70041781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).