4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol

C42H54O8 — CID 118593438

About 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol

4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol (PubChem CID 118593438) has the molecular formula C42H54O8 and a molecular weight of 686.89 g/mol. Its IUPAC name is 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol.

Molecular Properties

• Compound Name: 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol
• PubChem CID: 118593438
• Molecular Formula: C42H54O8
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.38
• IUPAC Name: 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol
• SMILES: CCc1cc(C(c2cc(CC)c(O)c(CC)c2)C(c2cc(COC)c(O)c(COC)c2)c2cc(COC)c(O)c(COC)c2)cc(CC)c1O
• InChI: InChI=1S/C42H54O8/c1-9-25-13-29(14-26(10-2)39(25)43)37(30-15-27(11-3)40(44)28(12-4)16-30)38(31-17-33(21-47-5)41(45)34(18-31)22-48-6)32-19-35(23-49-7)42(46)36(20-32)24-50-8/h13-20,37-38,43-46H,9-12,21-24H2,1-8H3
• InChIKey: KYSVFEUFCXKQSY-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol?

The IUPAC name of 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol (CID 118593438) is 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol.

What is the SMILES notation for 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol?

The canonical SMILES for 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol is CCc1cc(C(c2cc(CC)c(O)c(CC)c2)C(c2cc(COC)c(O)c(COC)c2)c2cc(COC)c(O)c(COC)c2)cc(CC)c1O.

What is the InChIKey of 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol?

The InChIKey is KYSVFEUFCXKQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O8/c1-9-25-13-29(14-26(10-2)39(25)43)37(30-15-27(11-3)40(44)28(12-4)16-30)38(31-17-33(21-47-5)41(45)34(18-31)22-48-6)32-19-35(23-49-7)42(46)36(20-32)24-50-8/h13-20,37-38,43-46H,9-12,21-24H2,1-8H3.

What are the key properties of 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol?

4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol has a molecular weight of 686.89 g/mol, XLogP of 8.31, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol is sourced from PubChem (CID 118593438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).