[3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate

C40H32O14 — CID 58711121

About [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate

[3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate (PubChem CID 58711121) has the molecular formula C40H32O14 and a molecular weight of 736.68 g/mol. Its IUPAC name is [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate.

Molecular Properties

• Compound Name: [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate
• PubChem CID: 58711121
• Molecular Formula: C40H32O14
• Molecular Weight: 736.68 g/mol
• Exact Mass: 736.18
• IUPAC Name: [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate
• SMILES: COc1cc(O)cc(C(=O)Oc2cc(O)cc(C(=O)Oc3cc(OC(=O)c4cc(C)cc(OC(=O)c5cc(OC)cc(OC)c5)c4)cc(C(C)=O)c3)c2)c1
• InChI: InChI=1S/C40H32O14/c1-21-6-24(15-33(7-21)51-40(47)27-13-31(49-4)19-32(14-27)50-5)37(44)53-35-10-23(22(2)41)11-36(20-35)54-39(46)26-9-29(43)18-34(16-26)52-38(45)25-8-28(42)17-30(12-25)48-3/h6-20,42-43H,1-5H3
• InChIKey: YCOKCVSVFLSLJS-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 190.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.68
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate?

The IUPAC name of [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate (CID 58711121) is [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate.

What is the SMILES notation for [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate?

The canonical SMILES for [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate is COc1cc(O)cc(C(=O)Oc2cc(O)cc(C(=O)Oc3cc(OC(=O)c4cc(C)cc(OC(=O)c5cc(OC)cc(OC)c5)c4)cc(C(C)=O)c3)c2)c1.

What is the InChIKey of [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate?

The InChIKey is YCOKCVSVFLSLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O14/c1-21-6-24(15-33(7-21)51-40(47)27-13-31(49-4)19-32(14-27)50-5)37(44)53-35-10-23(22(2)41)11-36(20-35)54-39(46)26-9-29(43)18-34(16-26)52-38(45)25-8-28(42)17-30(12-25)48-3/h6-20,42-43H,1-5H3.

What are the key properties of [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate?

[3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate has a molecular weight of 736.68 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate is sourced from PubChem (CID 58711121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).