[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate

C58H88O10 — CID 89069906

About [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate

[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate (PubChem CID 89069906) has the molecular formula C58H88O10 and a molecular weight of 945.33 g/mol. Its IUPAC name is [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate.

Molecular Properties

• Compound Name: [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
• PubChem CID: 89069906
• Molecular Formula: C58H88O10
• Molecular Weight: 945.33 g/mol
• Exact Mass: 944.64
• IUPAC Name: [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
• SMILES: COCC(COC(=O)CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C58H88O10/c1-52(2,3)40-27-37(28-41(49(40)62)53(4,5)6)21-20-22-46(59)66-34-58(33-65-19,35-67-47(60)25-23-38-29-42(54(7,8)9)50(63)43(30-38)55(10,11)12)36-68-48(61)26-24-39-31-44(56(13,14)15)51(64)45(32-39)57(16,17)18/h27-32,62-64H,20-26,33-36H2,1-19H3
• InChIKey: WINVFUSPBCCGRS-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.33
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?

The IUPAC name of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate (CID 89069906) is [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate.

What is the SMILES notation for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?

The canonical SMILES for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate is COCC(COC(=O)CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?

The InChIKey is WINVFUSPBCCGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H88O10/c1-52(2,3)40-27-37(28-41(49(40)62)53(4,5)6)21-20-22-46(59)66-34-58(33-65-19,35-67-47(60)25-23-38-29-42(54(7,8)9)50(63)43(30-38)55(10,11)12)36-68-48(61)26-24-39-31-44(56(13,14)15)51(64)45(32-39)57(16,17)18/h27-32,62-64H,20-26,33-36H2,1-19H3.

What are the key properties of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?

[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate has a molecular weight of 945.33 g/mol, XLogP of 12.44, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate is sourced from PubChem (CID 89069906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).