2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol

C33H46O3 — CID 545494

IUPAC2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol
SMILESCC(C)(C)c1cc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccco2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H46O3/c1-30(2,3)22-16-20(17-23(28(22)34)31(4,5)6)27(26-14-13-15-36-26)21-18-24(32(7,8)9)29(35)25(19-21)33(10,11)12/h13-19,27,34-35H,1-12H3
InChIKeyJWCPAAWYXSYNAR-UHFFFAOYSA-N
MW490.73 g/mol
LogP9.06
Rot. Bonds3

About 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol (PubChem CID 545494) has the molecular formula C33H46O3 and a molecular weight of 490.73 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol
PubChem CID545494
Molecular FormulaC33H46O3
Molecular Weight490.73 g/mol
Exact Mass490.34
IUPAC Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol
SMILESCC(C)(C)c1cc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccco2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H46O3/c1-30(2,3)22-16-20(17-23(28(22)34)31(4,5)6)27(26-14-13-15-36-26)21-18-24(32(7,8)9)29(35)25(19-21)33(10,11)12/h13-19,27,34-35H,1-12H3
InChIKeyJWCPAAWYXSYNAR-UHFFFAOYSA-N
XLogP9.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide
CID 4829465
N-(3,5-ditert-butyl-4-hydroxyphenyl)furan-2-carboxamide
CID 56689935
2,6-ditert-butyl-4-[methylamino(phenyl)methyl]phenol
CID 139761917
2-[furan-2-yl-(2-hydroxyphenyl)methyl]phenol
CID 23341330
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074
2-(furan-2-yl)-3,3-dimethylbutanoic acid
CID 83817123
[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate
CID 134961101
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
CID 54680129
4-[1-[(4-aminophenyl)-dimethylsilyl]ethyl]-2,6-ditert-butylphenol
CID 19971859
[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(furan-2-carbonyl)imidazolidin-1-yl]-(furan-2-yl)methanone
CID 12060185
2,6-ditert-butyl-4-methoxyphenol
CID 10269
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol (CID 545494) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol is CC(C)(C)c1cc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccco2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol?
The InChIKey is JWCPAAWYXSYNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O3/c1-30(2,3)22-16-20(17-23(28(22)34)31(4,5)6)27(26-14-13-15-36-26)21-18-24(32(7,8)9)29(35)25(19-21)33(10,11)12/h13-19,27,34-35H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol?
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol has a molecular weight of 490.73 g/mol, XLogP of 9.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol is sourced from PubChem (CID 545494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).