2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol

C41H44O5 — CID 21344476

IUPAC2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C)c(O)c(Cc3cc(C)c(O)c(C)c3)c2)c(O)c(Cc2cc(C)c(O)c(Cc3cc(C)c(O)c(C)c3)c2)c1
InChIInChI=1S/C41H44O5/c1-22-8-33(18-31-14-27(6)39(44)35(20-31)16-29-10-23(2)37(42)24(3)11-29)41(46)34(9-22)19-32-15-28(7)40(45)36(21-32)17-30-12-25(4)38(43)26(5)13-30/h8-15,20-21,42-46H,16-19H2,1-7H3
InChIKeyKDQFWYZZHXEULB-UHFFFAOYSA-N
MW616.80 g/mol
LogP8.74
Rot. Bonds8

About 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol

2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol (PubChem CID 21344476) has the molecular formula C41H44O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol
PubChem CID21344476
Molecular FormulaC41H44O5
Molecular Weight616.80 g/mol
Exact Mass616.32
IUPAC Name2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C)c(O)c(Cc3cc(C)c(O)c(C)c3)c2)c(O)c(Cc2cc(C)c(O)c(Cc3cc(C)c(O)c(C)c3)c2)c1
InChIInChI=1S/C41H44O5/c1-22-8-33(18-31-14-27(6)39(44)35(20-31)16-29-10-23(2)37(42)24(3)11-29)41(46)34(9-22)19-32-15-28(7)40(45)36(21-32)17-30-12-25(4)38(43)26(5)13-30/h8-15,20-21,42-46H,16-19H2,1-7H3
InChIKeyKDQFWYZZHXEULB-UHFFFAOYSA-N
XLogP8.74
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 21282731
2,6-bis[(3-ethyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 134464799
2-ethyl-6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylphenol
CID 22011679
2-benzyl-6-[(3-benzyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 20743757
carbanide;2-[[5-[[5-[[5-[[3-[(5-ethyl-2-hydroxy-3-methylphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-2-hydroxy-3-methylphenyl]methyl]-2-hydroxy-3-methylphenyl]methyl]-2-hydroxy-3-methylphenyl]methyl]-4,6-dimethylphenol;bis(titanium(2+))
CID 59071786
2-[(4-methoxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 20750468
4,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methylbenzene-1,3-diol
CID 22925753
4-[(2-hydroxy-3-methylphenyl)methyl]-2,6-dimethylphenol
CID 22278094
4-[[4-hydroxy-3-[(4-hydroxy-3-methylphenyl)methyl]-5-methylphenyl]methyl]-2-[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 15965769
2,4-bis[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 22925864
2-[[2-hydroxy-3-[(2-hydroxy-3,5-dimethylphenyl)methoxymethyl]-5-methylphenyl]methyl]-4,6-dimethylphenol
CID 118528705
2-[[4-hydroxy-3-[(4-hydroxyphenyl)methyl]-5-methylphenyl]methyl]-6-[[5-[(4-hydroxy-3-methylphenyl)methyl]-2,3-dimethylphenyl]methyl]-4-methylphenol;methanol
CID 144564644

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol (CID 21344476) is 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol is Cc1cc(Cc2cc(C)c(O)c(Cc3cc(C)c(O)c(C)c3)c2)c(O)c(Cc2cc(C)c(O)c(Cc3cc(C)c(O)c(C)c3)c2)c1.
What is the InChIKey of 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol?
The InChIKey is KDQFWYZZHXEULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O5/c1-22-8-33(18-31-14-27(6)39(44)35(20-31)16-29-10-23(2)37(42)24(3)11-29)41(46)34(9-22)19-32-15-28(7)40(45)36(21-32)17-30-12-25(4)38(43)26(5)13-30/h8-15,20-21,42-46H,16-19H2,1-7H3.
What are the key properties of 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol?
2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol has a molecular weight of 616.80 g/mol, XLogP of 8.74, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenol is sourced from PubChem (CID 21344476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).