[2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate

C60H42O18 — CID 138981671

About [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate

[2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate (PubChem CID 138981671) has the molecular formula C60H42O18 and a molecular weight of 1050.98 g/mol. Its IUPAC name is [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate.

Molecular Properties

• Compound Name: [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate
• PubChem CID: 138981671
• Molecular Formula: C60H42O18
• Molecular Weight: 1050.98 g/mol
• Exact Mass: 1050.24
• IUPAC Name: [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate
• SMILES: O=Cc1ccc(C(=O)OCc2c(COC(=O)c3ccc(C=O)cc3)c(COC(=O)c3ccc(C=O)cc3)c(COC(=O)c3cccc(C=O)c3)c(COC(=O)c3ccc(C=O)cc3)c2COC(=O)c2ccc(C=O)cc2)cc1
• InChI: InChI=1S/C60H42O18/c61-25-37-4-14-43(15-5-37)55(67)73-31-49-50(32-74-56(68)44-16-6-38(26-62)7-17-44)52(34-76-58(70)46-20-10-40(28-64)11-21-46)54(36-78-60(72)48-3-1-2-42(24-48)30-66)53(35-77-59(71)47-22-12-41(29-65)13-23-47)51(49)33-75-57(69)45-18-8-39(27-63)9-19-45/h1-30H,31-36H2
• InChIKey: VPDIUZVUJUXNFQ-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 260.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.98
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate?

The IUPAC name of [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate (CID 138981671) is [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate.

What is the SMILES notation for [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate?

The canonical SMILES for [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate is O=Cc1ccc(C(=O)OCc2c(COC(=O)c3ccc(C=O)cc3)c(COC(=O)c3ccc(C=O)cc3)c(COC(=O)c3cccc(C=O)c3)c(COC(=O)c3ccc(C=O)cc3)c2COC(=O)c2ccc(C=O)cc2)cc1.

What is the InChIKey of [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate?

The InChIKey is VPDIUZVUJUXNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42O18/c61-25-37-4-14-43(15-5-37)55(67)73-31-49-50(32-74-56(68)44-16-6-38(26-62)7-17-44)52(34-76-58(70)46-20-10-40(28-64)11-21-46)54(36-78-60(72)48-3-1-2-42(24-48)30-66)53(35-77-59(71)47-22-12-41(29-65)13-23-47)51(49)33-75-57(69)45-18-8-39(27-63)9-19-45/h1-30H,31-36H2.

What are the key properties of [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate?

[2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate has a molecular weight of 1050.98 g/mol, XLogP of 8.70, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,4,5,6-pentakis[(4-formylbenzoyl)oxymethyl]phenyl]methyl 3-formylbenzoate is sourced from PubChem (CID 138981671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).