1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

C22H42O9P2 — CID 161318718

IUPAC1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCC(C)c1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/C22H38O4.H4O5P2/c1-14(2)15-9-16(20(3,4)5)18(17(10-15)21(6,7)8)19(26)22(11-23,12-24)13-25;1-6(2)5-7(3)4/h9-10,14,19,23-26H,11-13H2,1-8H3;1-4H
InChIKeyVJVSTWNEOIFKBC-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.83
Rot. Bonds8

About 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 161318718) has the molecular formula C22H42O9P2 and a molecular weight of 512.52 g/mol. Its IUPAC name is 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID161318718
Molecular FormulaC22H42O9P2
Molecular Weight512.52 g/mol
Exact Mass512.23
IUPAC Name1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCC(C)c1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/C22H38O4.H4O5P2/c1-14(2)15-9-16(20(3,4)5)18(17(10-15)21(6,7)8)19(26)22(11-23,12-24)13-25;1-6(2)5-7(3)4/h9-10,14,19,23-26H,11-13H2,1-8H3;1-4H
InChIKeyVJVSTWNEOIFKBC-UHFFFAOYSA-N
XLogP2.83
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 52.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol
CID 157091757
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175739061
2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 118427349
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159399027
2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol
CID 173325621
2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
CID 66793935
[3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite
CID 54404936
1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158149561
2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol
CID 87080241

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (CID 161318718) is 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is CC(C)c1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O.
What is the InChIKey of 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is VJVSTWNEOIFKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4.H4O5P2/c1-14(2)15-9-16(20(3,4)5)18(17(10-15)21(6,7)8)19(26)22(11-23,12-24)13-25;1-6(2)5-7(3)4/h9-10,14,19,23-26H,11-13H2,1-8H3;1-4H.
What are the key properties of 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 512.52 g/mol, XLogP of 2.83, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 161318718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).