2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol

C49H64O3 — CID 56842404

IUPAC2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(c3cc(C)cc(C4(c5cc(C)cc(C(C)(C)C)c5O)CCC5C6CCC(C6)C54)c3O)CCC3C4CCC(C4)C32)c1
InChIInChI=1S/C49H64O3/c1-26-18-35(46(4,5)6)43(50)37(20-26)48(16-14-33-29-10-12-31(24-29)41(33)48)39-22-28(3)23-40(45(39)52)49(17-15-34-30-11-13-32(25-30)42(34)49)38-21-27(2)19-36(44(38)51)47(7,8)9/h18-23,29-34,41-42,50-52H,10-17,24-25H2,1-9H3
InChIKeyHCAQPAMZCORZDE-UHFFFAOYSA-N
MW701.05 g/mol
LogP11.81
Rot. Bonds4

About 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol

2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol (PubChem CID 56842404) has the molecular formula C49H64O3 and a molecular weight of 701.05 g/mol. Its IUPAC name is 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
PubChem CID56842404
Molecular FormulaC49H64O3
Molecular Weight701.05 g/mol
Exact Mass700.49
IUPAC Name2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(c3cc(C)cc(C4(c5cc(C)cc(C(C)(C)C)c5O)CCC5C6CCC(C6)C54)c3O)CCC3C4CCC(C4)C32)c1
InChIInChI=1S/C49H64O3/c1-26-18-35(46(4,5)6)43(50)37(20-26)48(16-14-33-29-10-12-31(24-29)41(33)48)39-22-28(3)23-40(45(39)52)49(17-15-34-30-11-13-32(25-30)42(34)49)38-21-27(2)19-36(44(38)51)47(7,8)9/h18-23,29-34,41-42,50-52H,10-17,24-25H2,1-9H3
InChIKeyHCAQPAMZCORZDE-UHFFFAOYSA-N
XLogP11.81
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 511.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Phenol, 2,2'-(octahydro-4,7-methano-1H-indenediyl)bis[6-(1,1-dimethylethyl)-4-methyl-
CID 21124884
4,4'-(Octahydro-4,7-methano-1H-indenediyl)bis(2,6-xylenol)
CID 44148702
2,6-Diisobornyl-4-methylphenol
CID 53353535
4-Methyl-2,6-bis{(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]-hept-2-yl}phenol
CID 138393207
4-methyl-2,6-bis{(1R,2S,4S)-1,7,7-tri-methylbicyclo[2.2.1]hept-2-yl}phenol
CID 138393208
4-Methyl-2-{(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl}-6-{(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl}-phenol
CID 138393212
2,6-Diisobornyl-4-hydroxymethylphenol
CID 142768919
2,2'-(Octahydro-4,7-methano-1H-indenediyl)bis(6-tert-butyl-p-cresol)
CID 170563
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenol;4-[8-(4-hydroxy-3-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-2-methylphenol;4-[1-(4-hydroxy-3-methylphenyl)-3,3,5-trimethylcyclohexyl]-2-methylphenol;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
CID 157557696
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[8-(4-hydroxy-3-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-2-methylphenol;4-[1-(4-hydroxy-3-methylphenyl)-3,3,5-trimethylcyclohexyl]-2-methylphenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
CID 161064172
2-Tert-butyl-6-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
CID 59431040
4-Allyl-2,6-diisobornylphenol
CID 134159511

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The IUPAC name of 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol (CID 56842404) is 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol is Cc1cc(C(C)(C)C)c(O)c(C2(c3cc(C)cc(C4(c5cc(C)cc(C(C)(C)C)c5O)CCC5C6CCC(C6)C54)c3O)CCC3C4CCC(C4)C32)c1.
What is the InChIKey of 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The InChIKey is HCAQPAMZCORZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64O3/c1-26-18-35(46(4,5)6)43(50)37(20-26)48(16-14-33-29-10-12-31(24-29)41(33)48)39-22-28(3)23-40(45(39)52)49(17-15-34-30-11-13-32(25-30)42(34)49)38-21-27(2)19-36(44(38)51)47(7,8)9/h18-23,29-34,41-42,50-52H,10-17,24-25H2,1-9H3.
What are the key properties of 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol has a molecular weight of 701.05 g/mol, XLogP of 11.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol is sourced from PubChem (CID 56842404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).