3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol

C54H82O3 — CID 175926999

IUPAC3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol
SMILESCc1c(Cc2ccc(O)cc2)c(C)c(CC2C(C(C)(C)C)(C(C)(C)C)C=C(O)CC2(C(C)(C)C)C(C)(C)C)c(C)c1Cc1c(C(C)(C)C)cc(O)cc1C(C)(C)C
InChIInChI=1S/C54H82O3/c1-33-40(26-36-22-24-37(55)25-23-36)34(2)42(35(3)41(33)29-43-44(47(4,5)6)27-38(56)28-45(43)48(7,8)9)30-46-53(49(10,11)12,50(13,14)15)31-39(57)32-54(46,51(16,17)18)52(19,20)21/h22-25,27-28,31,46,55-57H,26,29-30,32H2,1-21H3
InChIKeyLMYVZEWTMIGYHQ-UHFFFAOYSA-N
MW779.25 g/mol
LogP14.96
Rot. Bonds6

About 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol

3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol (PubChem CID 175926999) has the molecular formula C54H82O3 and a molecular weight of 779.25 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol.

Molecular Properties

Compound Name3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol
PubChem CID175926999
Molecular FormulaC54H82O3
Molecular Weight779.25 g/mol
Exact Mass778.63
IUPAC Name3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol
SMILESCc1c(Cc2ccc(O)cc2)c(C)c(CC2C(C(C)(C)C)(C(C)(C)C)C=C(O)CC2(C(C)(C)C)C(C)(C)C)c(C)c1Cc1c(C(C)(C)C)cc(O)cc1C(C)(C)C
InChIInChI=1S/C54H82O3/c1-33-40(26-36-22-24-37(55)25-23-36)34(2)42(35(3)41(33)29-43-44(47(4,5)6)27-38(56)28-45(43)48(7,8)9)30-46-53(49(10,11)12,50(13,14)15)31-39(57)32-54(46,51(16,17)18)52(19,20)21/h22-25,27-28,31,46,55-57H,26,29-30,32H2,1-21H3
InChIKeyLMYVZEWTMIGYHQ-UHFFFAOYSA-N
XLogP14.96
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.25
LogP ≤ 514.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol?
The IUPAC name of 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol (CID 175926999) is 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol.
What is the SMILES notation for 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol?
The canonical SMILES for 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol is Cc1c(Cc2ccc(O)cc2)c(C)c(CC2C(C(C)(C)C)(C(C)(C)C)C=C(O)CC2(C(C)(C)C)C(C)(C)C)c(C)c1Cc1c(C(C)(C)C)cc(O)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol?
The InChIKey is LMYVZEWTMIGYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H82O3/c1-33-40(26-36-22-24-37(55)25-23-36)34(2)42(35(3)41(33)29-43-44(47(4,5)6)27-38(56)28-45(43)48(7,8)9)30-46-53(49(10,11)12,50(13,14)15)31-39(57)32-54(46,51(16,17)18)52(19,20)21/h22-25,27-28,31,46,55-57H,26,29-30,32H2,1-21H3.
What are the key properties of 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol?
3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol has a molecular weight of 779.25 g/mol, XLogP of 14.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-[[3-[(4-hydroxyphenyl)methyl]-2,4,6-trimethyl-5-[(2,2,6,6-tetratert-butyl-4-hydroxycyclohex-3-en-1-yl)methyl]phenyl]methyl]phenol is sourced from PubChem (CID 175926999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).