4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol

C29H34O2 — CID 123167940

IUPAC4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol
SMILESCC(C)(C)c1cc(-c2ccccc2)c(O)c(-c2cc(C(C)(C)C)cc3c2OC3(C)C)c1
InChIInChI=1S/C29H34O2/c1-27(2,3)19-14-21(18-12-10-9-11-13-18)25(30)22(15-19)23-16-20(28(4,5)6)17-24-26(23)31-29(24,7)8/h9-17,30H,1-8H3
InChIKeyWXGLUSSFPVNSSH-UHFFFAOYSA-N
MW414.59 g/mol
LogP7.95
Rot. Bonds2

About 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol

4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol (PubChem CID 123167940) has the molecular formula C29H34O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol
PubChem CID123167940
Molecular FormulaC29H34O2
Molecular Weight414.59 g/mol
Exact Mass414.26
IUPAC Name4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol
SMILESCC(C)(C)c1cc(-c2ccccc2)c(O)c(-c2cc(C(C)(C)C)cc3c2OC3(C)C)c1
InChIInChI=1S/C29H34O2/c1-27(2,3)19-14-21(18-12-10-9-11-13-18)25(30)22(15-19)23-16-20(28(4,5)6)17-24-26(23)31-29(24,7)8/h9-17,30H,1-8H3
InChIKeyWXGLUSSFPVNSSH-UHFFFAOYSA-N
XLogP7.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol;2-[2-[2-[2-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-6-phenylphenol
CID 158802899
2,7-ditert-butyl-9,9-dimethyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluorene
CID 58986902
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
CID 58986922
2,7-ditert-butyl-9,9-dimethyl-4-[4-(2-phenylphenyl)phenyl]fluorene
CID 58986957
6-tert-butyl-3,4-diphenylnaphthalen-1-ol
CID 138969967
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol
CID 70227483
4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol
CID 122373316
4-tert-butyl-2-phenyl-6-(3-phenylpyrazol-1-yl)phenol
CID 70894908
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
4-tert-butyl-2-[5-tert-butyl-3-[5-tert-butyl-3-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-2-hydroxyphenyl]-2-hydroxyphenyl]-6-[5-tert-butyl-3-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-2-hydroxyphenyl]phenol
CID 10351338

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol?
The IUPAC name of 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol (CID 123167940) is 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol.
What is the SMILES notation for 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol?
The canonical SMILES for 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol is CC(C)(C)c1cc(-c2ccccc2)c(O)c(-c2cc(C(C)(C)C)cc3c2OC3(C)C)c1.
What is the InChIKey of 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol?
The InChIKey is WXGLUSSFPVNSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O2/c1-27(2,3)19-14-21(18-12-10-9-11-13-18)25(30)22(15-19)23-16-20(28(4,5)6)17-24-26(23)31-29(24,7)8/h9-17,30H,1-8H3.
What are the key properties of 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol?
4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol has a molecular weight of 414.59 g/mol, XLogP of 7.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)-6-phenylphenol is sourced from PubChem (CID 123167940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).