4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol

C49H60O11 — CID 118592164

About 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol

4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol (PubChem CID 118592164) has the molecular formula C49H60O11 and a molecular weight of 825.01 g/mol. Its IUPAC name is 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol.

Molecular Properties

• Compound Name: 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol
• PubChem CID: 118592164
• Molecular Formula: C49H60O11
• Molecular Weight: 825.01 g/mol
• Exact Mass: 824.41
• IUPAC Name: 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol
• SMILES: CCCc1cc(C(c2ccc(C(c3cc(COC)c(O)c(COC)c3)c3cc(COC)c(O)c(COC)c3)cc2)c2cc(COC)c(O)c(COC)c2)cc(COC)c1O
• InChI: InChI=1S/C49H60O11/c1-9-10-32-15-33(16-37(23-54-2)46(32)50)44(34-17-38(24-55-3)47(51)39(18-34)25-56-4)30-11-13-31(14-12-30)45(35-19-40(26-57-5)48(52)41(20-35)27-58-6)36-21-42(28-59-7)49(53)43(22-36)29-60-8/h11-22,44-45,50-53H,9-10,23-29H2,1-8H3
• InChIKey: CQQJHGFPEITWDY-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 145.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.01
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol?

The IUPAC name of 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol (CID 118592164) is 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol.

What is the SMILES notation for 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol?

The canonical SMILES for 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol is CCCc1cc(C(c2ccc(C(c3cc(COC)c(O)c(COC)c3)c3cc(COC)c(O)c(COC)c3)cc2)c2cc(COC)c(O)c(COC)c2)cc(COC)c1O.

What is the InChIKey of 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol?

The InChIKey is CQQJHGFPEITWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60O11/c1-9-10-32-15-33(16-37(23-54-2)46(32)50)44(34-17-38(24-55-3)47(51)39(18-34)25-56-4)30-11-13-31(14-12-30)45(35-19-40(26-57-5)48(52)41(20-35)27-58-6)36-21-42(28-59-7)49(53)43(22-36)29-60-8/h11-22,44-45,50-53H,9-10,23-29H2,1-8H3.

What are the key properties of 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol?

4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol has a molecular weight of 825.01 g/mol, XLogP of 8.85, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol is sourced from PubChem (CID 118592164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).