1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

C49H76O4 — CID 161406236

IUPAC1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)C(CO)(CO)C(O)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C49H76O4/c1-30-23-33(43(6,7)8)26-37(46(15,16)17)39(30)41(52)48(28-50,29-51)49(53,35-22-21-32(42(3,4)5)25-36(35)45(12,13)14)40-31(2)24-34(44(9,10)11)27-38(40)47(18,19)20/h21-27,41,50-53H,28-29H2,1-20H3
InChIKeyOLTASFPLTGLHCW-UHFFFAOYSA-N
MW729.14 g/mol
LogP11.03
Rot. Bonds7

About 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 161406236) has the molecular formula C49H76O4 and a molecular weight of 729.14 g/mol. Its IUPAC name is 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID161406236
Molecular FormulaC49H76O4
Molecular Weight729.14 g/mol
Exact Mass728.57
IUPAC Name1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)C(CO)(CO)C(O)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C49H76O4/c1-30-23-33(43(6,7)8)26-37(46(15,16)17)39(30)41(52)48(28-50,29-51)49(53,35-22-21-32(42(3,4)5)25-36(35)45(12,13)14)40-31(2)24-34(44(9,10)11)27-38(40)47(18,19)20/h21-27,41,50-53H,28-29H2,1-20H3
InChIKeyOLTASFPLTGLHCW-UHFFFAOYSA-N
XLogP11.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.14
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175744426
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159433660
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 159607866
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 162015584
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
tris(3,4-ditert-butylphenyl)methanol
CID 155667847
1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175796079
4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol
CID 141440225
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175739061
1,2,3,5-tetratert-butylbenzene
CID 18679123
(2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium
CID 67926116

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 161406236) is 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)C(CO)(CO)C(O)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is OLTASFPLTGLHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76O4/c1-30-23-33(43(6,7)8)26-37(46(15,16)17)39(30)41(52)48(28-50,29-51)49(53,35-22-21-32(42(3,4)5)25-36(35)45(12,13)14)40-31(2)24-34(44(9,10)11)27-38(40)47(18,19)20/h21-27,41,50-53H,28-29H2,1-20H3.
What are the key properties of 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 729.14 g/mol, XLogP of 11.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 161406236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).