[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate

C49H60O12 — CID 140565721

About [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate

[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate (PubChem CID 140565721) has the molecular formula C49H60O12 and a molecular weight of 841.01 g/mol. Its IUPAC name is [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
• PubChem CID: 140565721
• Molecular Formula: C49H60O12
• Molecular Weight: 841.01 g/mol
• Exact Mass: 840.41
• IUPAC Name: [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
• SMILES: CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2ccc(O)cc2)(COC(=O)CCc2ccc(O)cc2)COC(=O)CCc2ccc(O)cc2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C49H60O12/c1-47(2,3)40-27-36(28-41(46(40)57)48(4,5)6)16-26-45(56)61-32-49(29-58-42(53)23-13-33-7-17-37(50)18-8-33,30-59-43(54)24-14-34-9-19-38(51)20-10-34)31-60-44(55)25-15-35-11-21-39(52)22-12-35/h7-12,17-22,27-28,50-52,57H,13-16,23-26,29-32H2,1-6H3
• InChIKey: GLOICFKGGSSBNY-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.01
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate?

The IUPAC name of [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate (CID 140565721) is [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2ccc(O)cc2)(COC(=O)CCc2ccc(O)cc2)COC(=O)CCc2ccc(O)cc2)cc(C(C)(C)C)c1O.

What is the InChIKey of [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate?

The InChIKey is GLOICFKGGSSBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60O12/c1-47(2,3)40-27-36(28-41(46(40)57)48(4,5)6)16-26-45(56)61-32-49(29-58-42(53)23-13-33-7-17-37(50)18-8-33,30-59-43(54)24-14-34-9-19-38(51)20-10-34)31-60-44(55)25-15-35-11-21-39(52)22-12-35/h7-12,17-22,27-28,50-52,57H,13-16,23-26,29-32H2,1-6H3.

What are the key properties of [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate?

[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate has a molecular weight of 841.01 g/mol, XLogP of 8.09, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 140565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).