2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde

C26H39O9+ — CID 160863528

About 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde

2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde (PubChem CID 160863528) has the molecular formula C26H39O9+ and a molecular weight of 495.59 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde
• PubChem CID: 160863528
• Molecular Formula: C26H39O9+
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.26
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde
• SMILES: Cc1ccc(C2OCC(CO)(CO)CO2)cc1.Cc1ccc(C=O)cc1.OCC(CO)(CO)CO.[H+]
• InChI: InChI=1S/C13H18O4.C8H8O.C5H12O4/c1-10-2-4-11(5-3-10)12-16-8-13(6-14,7-15)9-17-12;1-7-2-4-8(6-9)5-3-7;6-1-5(2-7,3-8)4-9/h2-5,12,14-15H,6-9H2,1H3;2-6H,1H3;6-9H,1-4H2/p+1
• InChIKey: SKUMXUBXLMZGSK-UHFFFAOYSA-O
• XLogP: 0.87
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde (CID 160863528) is 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde.

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde is Cc1ccc(C2OCC(CO)(CO)CO2)cc1.Cc1ccc(C=O)cc1.OCC(CO)(CO)CO.[H+].

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde?

The InChIKey is SKUMXUBXLMZGSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18O4.C8H8O.C5H12O4/c1-10-2-4-11(5-3-10)12-16-8-13(6-14,7-15)9-17-12;1-7-2-4-8(6-9)5-3-7;6-1-5(2-7,3-8)4-9/h2-5,12,14-15H,6-9H2,1H3;2-6H,1H3;6-9H,1-4H2/p+1.

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde?

2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde has a molecular weight of 495.59 g/mol, XLogP of 0.87, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde is sourced from PubChem (CID 160863528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).