4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol

C31H40O6 — CID 168854578

IUPAC4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol
SMILESCOCc1cc(CCC(C)(c2cc(C)c(O)c(COC)c2)c2cc(C)c(O)c(COC)c2)cc(C)c1O
InChIInChI=1S/C31H40O6/c1-19-10-22(13-23(16-35-5)28(19)32)8-9-31(4,26-11-20(2)29(33)24(14-26)17-36-6)27-12-21(3)30(34)25(15-27)18-37-7/h10-15,32-34H,8-9,16-18H2,1-7H3
InChIKeyDJYZFFUIOICTGD-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.11
Rot. Bonds11

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

4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol (PubChem CID 168854578) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol.

Molecular Properties

Compound Name4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol
PubChem CID168854578
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol
SMILESCOCc1cc(CCC(C)(c2cc(C)c(O)c(COC)c2)c2cc(C)c(O)c(COC)c2)cc(C)c1O
InChIInChI=1S/C31H40O6/c1-19-10-22(13-23(16-35-5)28(19)32)8-9-31(4,26-11-20(2)29(33)24(14-26)17-36-6)27-12-21(3)30(34)25(15-27)18-37-7/h10-15,32-34H,8-9,16-18H2,1-7H3
InChIKeyDJYZFFUIOICTGD-UHFFFAOYSA-N
XLogP6.11
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methoxymethyl)-2-[[5-(methoxymethyl)-2,3-dimethylphenyl]methyl]-6-methylphenol
CID 71170030
2-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-[[3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-5-methylphenyl]methyl]-6-methylphenol
CID 68895070
2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 90335386
4-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-2,6-dimethylphenol
CID 70988485
2,5-bis[4-(4-hydroxy-3,5-dimethylphenyl)-2-methylbutan-2-yl]benzene-1,4-diol
CID 59638972
2,4-bis(methoxymethyl)-5-methylphenol
CID 176835467
2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde
CID 137470495
2,3-dihydroxy-6-(methoxymethyl)-4-methylbenzaldehyde
CID 150672330
4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol
CID 134177626
2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 21282731
2-[(4-methoxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 20750468
4-[3,5-bis(4-hydroxy-3,5-dimethylphenyl)-3-phenylpentyl]-2,6-dimethylphenol
CID 58676222

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol?
The IUPAC name of 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol (CID 168854578) is 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol.
What is the SMILES notation for 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol?
The canonical SMILES for 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol is COCc1cc(CCC(C)(c2cc(C)c(O)c(COC)c2)c2cc(C)c(O)c(COC)c2)cc(C)c1O.
What is the InChIKey of 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol?
The InChIKey is DJYZFFUIOICTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-19-10-22(13-23(16-35-5)28(19)32)8-9-31(4,26-11-20(2)29(33)24(14-26)17-36-6)27-12-21(3)30(34)25(15-27)18-37-7/h10-15,32-34H,8-9,16-18H2,1-7H3.
What are the key properties of 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol?
4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol has a molecular weight of 508.66 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol is sourced from PubChem (CID 168854578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).