bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite

C33H58O10P2 — CID 87864775

IUPACbis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.OCC(CO)(COP(O)O)COP(O)O
InChIInChI=1S/2C14H22O.C5H14O8P2/c2*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;6-1-5(2-7,3-12-14(8)9)4-13-15(10)11/h2*7-9,15H,1-6H3;6-11H,1-4H2
InChIKeyYRHSXXUBXJGREI-UHFFFAOYSA-N
MW676.76 g/mol
LogP6.39
Rot. Bonds8

About bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite

bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite (PubChem CID 87864775) has the molecular formula C33H58O10P2 and a molecular weight of 676.76 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite
PubChem CID87864775
Molecular FormulaC33H58O10P2
Molecular Weight676.76 g/mol
Exact Mass676.35
IUPAC Namebis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.OCC(CO)(COP(O)O)COP(O)O
InChIInChI=1S/2C14H22O.C5H14O8P2/c2*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;6-1-5(2-7,3-12-14(8)9)4-13-15(10)11/h2*7-9,15H,1-6H3;6-11H,1-4H2
InChIKeyYRHSXXUBXJGREI-UHFFFAOYSA-N
XLogP6.39
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 56.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
CID 159990326
[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite
CID 23201164
(3-tert-butyl-4-hydroxyphenyl) dihydrogen phosphite
CID 175040177
4-tert-butyl-2-(2-hydroxypropan-2-yl)phenol
CID 70581973
[2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite
CID 22672488
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;phosphorous acid
CID 88505588
4-tert-butyl-2-(trifluoromethyl)phenol
CID 12652102
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 141353760
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
2-tert-butylbenzene-1,4-diol;ethanol
CID 158505394
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite
CID 158756966

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite?
The IUPAC name of bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite (CID 87864775) is bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite.
What is the SMILES notation for bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite?
The canonical SMILES for bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite is CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.OCC(CO)(COP(O)O)COP(O)O.
What is the InChIKey of bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite?
The InChIKey is YRHSXXUBXJGREI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O.C5H14O8P2/c2*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;6-1-5(2-7,3-12-14(8)9)4-13-15(10)11/h2*7-9,15H,1-6H3;6-11H,1-4H2.
What are the key properties of bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite?
bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite has a molecular weight of 676.76 g/mol, XLogP of 6.39, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite is sourced from PubChem (CID 87864775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).