1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

C35H56O4 — CID 175796079

IUPAC1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1C)C(CO)(CO)CO
InChIInChI=1S/C35H56O4/c1-22-26(32(9,10)11)15-24(30(3,4)5)17-28(22)35(39,34(19-36,20-37)21-38)29-18-25(31(6,7)8)16-27(23(29)2)33(12,13)14/h15-18,36-39H,19-21H2,1-14H3
InChIKeyISQJKBRQWSSRGI-UHFFFAOYSA-N
MW540.83 g/mol
LogP6.69
Rot. Bonds6

About 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 175796079) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID175796079
Molecular FormulaC35H56O4
Molecular Weight540.83 g/mol
Exact Mass540.42
IUPAC Name1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1C)C(CO)(CO)CO
InChIInChI=1S/C35H56O4/c1-22-26(32(9,10)11)15-24(30(3,4)5)17-28(22)35(39,34(19-36,20-37)21-38)29-18-25(31(6,7)8)16-27(23(29)2)33(12,13)14/h15-18,36-39H,19-21H2,1-14H3
InChIKeyISQJKBRQWSSRGI-UHFFFAOYSA-N
XLogP6.69
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol
CID 141440225
3,5-ditert-butyl-2-methylaniline
CID 143364631
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-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-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158991670
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 175721499
CID 135046337
CID 135046337

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 175796079) is 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is Cc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1C)C(CO)(CO)CO.
What is the InChIKey of 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is ISQJKBRQWSSRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4/c1-22-26(32(9,10)11)15-24(30(3,4)5)17-28(22)35(39,34(19-36,20-37)21-38)29-18-25(31(6,7)8)16-27(23(29)2)33(12,13)14/h15-18,36-39H,19-21H2,1-14H3.
What are the key properties of 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 540.83 g/mol, XLogP of 6.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175796079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).