[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate

C26H32O10 — CID 139632726

About [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate

[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate (PubChem CID 139632726) has the molecular formula C26H32O10 and a molecular weight of 504.53 g/mol. Its IUPAC name is [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate
• PubChem CID: 139632726
• Molecular Formula: C26H32O10
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.20
• IUPAC Name: [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate
• SMILES: O=C(OCC(CO)(CO)COCC(CO)(CO)CO)C(C(=O)c1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C26H32O10/c27-11-25(12-28,13-29)16-35-17-26(14-30,15-31)18-36-24(34)21(22(32)19-7-3-1-4-8-19)23(33)20-9-5-2-6-10-20/h1-10,21,27-31H,11-18H2
• InChIKey: ODNRYHUPDSKTAN-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 170.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate?

The IUPAC name of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate (CID 139632726) is [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate.

What is the SMILES notation for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate?

The canonical SMILES for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate is O=C(OCC(CO)(CO)COCC(CO)(CO)CO)C(C(=O)c1ccccc1)C(=O)c1ccccc1.

What is the InChIKey of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate?

The InChIKey is ODNRYHUPDSKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O10/c27-11-25(12-28,13-29)16-35-17-26(14-30,15-31)18-36-24(34)21(22(32)19-7-3-1-4-8-19)23(33)20-9-5-2-6-10-20/h1-10,21,27-31H,11-18H2.

What are the key properties of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate?

[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate has a molecular weight of 504.53 g/mol, XLogP of -0.14, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 139632726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).