2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol

C38H56O4 — CID 15535451

IUPAC2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol
SMILESCC(C)(C)c1cc(C2(O)C3CC4CC2CC(C3)C4(O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H56O4/c1-33(2,3)27-17-25(18-28(31(27)39)34(4,5)6)37(41)21-13-23-15-22(37)16-24(14-21)38(23,42)26-19-29(35(7,8)9)32(40)30(20-26)36(10,11)12/h17-24,39-42H,13-16H2,1-12H3
InChIKeyLGVZUCSXWJZATI-UHFFFAOYSA-N
MW576.86 g/mol
LogP8.43
Rot. Bonds2

About 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol

2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol (PubChem CID 15535451) has the molecular formula C38H56O4 and a molecular weight of 576.86 g/mol. Its IUPAC name is 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol.

Molecular Properties

Compound Name2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol
PubChem CID15535451
Molecular FormulaC38H56O4
Molecular Weight576.86 g/mol
Exact Mass576.42
IUPAC Name2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol
SMILESCC(C)(C)c1cc(C2(O)C3CC4CC2CC(C3)C4(O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H56O4/c1-33(2,3)27-17-25(18-28(31(27)39)34(4,5)6)37(41)21-13-23-15-22(37)16-24(14-21)38(23,42)26-19-29(35(7,8)9)32(40)30(20-26)36(10,11)12/h17-24,39-42H,13-16H2,1-12H3
InChIKeyLGVZUCSXWJZATI-UHFFFAOYSA-N
XLogP8.43
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
CID 171196611
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
1-(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexane-1-carboxamide
CID 57164668
2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one
CID 15269405
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
2,6-ditert-butyl-4-[(Z)-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135909999

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol?
The IUPAC name of 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol (CID 15535451) is 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol.
What is the SMILES notation for 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol?
The canonical SMILES for 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol is CC(C)(C)c1cc(C2(O)C3CC4CC2CC(C3)C4(O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol?
The InChIKey is LGVZUCSXWJZATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56O4/c1-33(2,3)27-17-25(18-28(31(27)39)34(4,5)6)37(41)21-13-23-15-22(37)16-24(14-21)38(23,42)26-19-29(35(7,8)9)32(40)30(20-26)36(10,11)12/h17-24,39-42H,13-16H2,1-12H3.
What are the key properties of 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol?
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol has a molecular weight of 576.86 g/mol, XLogP of 8.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol is sourced from PubChem (CID 15535451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).