[2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate

C52H50O16 — CID 58282483

About [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate

[2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate (PubChem CID 58282483) has the molecular formula C52H50O16 and a molecular weight of 930.96 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate
• PubChem CID: 58282483
• Molecular Formula: C52H50O16
• Molecular Weight: 930.96 g/mol
• Exact Mass: 930.31
• IUPAC Name: [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate
• SMILES: COc1cc(-c2ccc(CC(=O)c3ccc(OC(=O)c4cc(CO)c(CO)cc4CO)c(CO)c3)c(CO)c2)ccc1CC(=O)c1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)c(OC)c1
• InChI: InChI=1S/C52H50O16/c1-62-46-20-31(8-9-34(46)19-43(59)33-11-13-45(48(21-33)64-3)68-52(61)41-22-49(65-4)50(66-5)23-47(41)63-2)29-6-7-30(35(14-29)24-53)18-42(58)32-10-12-44(39(15-32)28-57)67-51(60)40-17-37(26-55)36(25-54)16-38(40)27-56/h6-17,20-23,53-57H,18-19,24-28H2,1-5H3
• InChIKey: ZZNMYBNVUFSREF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 234.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate?

The IUPAC name of [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate (CID 58282483) is [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate.

What is the SMILES notation for [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate?

The canonical SMILES for [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate is COc1cc(-c2ccc(CC(=O)c3ccc(OC(=O)c4cc(CO)c(CO)cc4CO)c(CO)c3)c(CO)c2)ccc1CC(=O)c1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)c(OC)c1.

What is the InChIKey of [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate?

The InChIKey is ZZNMYBNVUFSREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50O16/c1-62-46-20-31(8-9-34(46)19-43(59)33-11-13-45(48(21-33)64-3)68-52(61)41-22-49(65-4)50(66-5)23-47(41)63-2)29-6-7-30(35(14-29)24-53)18-42(58)32-10-12-44(39(15-32)28-57)67-51(60)40-17-37(26-55)36(25-54)16-38(40)27-56/h6-17,20-23,53-57H,18-19,24-28H2,1-5H3.

What are the key properties of [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate?

[2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate has a molecular weight of 930.96 g/mol, XLogP of 6.15, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-4-[2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenyl]phenyl]acetyl]phenyl] 2,4,5-tris(hydroxymethyl)benzoate is sourced from PubChem (CID 58282483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).