[2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite

C35H58O8P2 — CID 22672488

IUPAC[2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite
SMILESCc1cc(C(C)(C)C)c(OP(O)OCC(CO)(CO)COP(O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C35H58O8P2/c1-23-15-25(31(3,4)5)29(26(16-23)32(6,7)8)42-44(38)40-21-35(19-36,20-37)22-41-45(39)43-30-27(33(9,10)11)17-24(2)18-28(30)34(12,13)14/h15-18,36-39H,19-22H2,1-14H3
InChIKeyQYMYZPVKDYXVDJ-UHFFFAOYSA-N
MW668.79 g/mol
LogP8.39
Rot. Bonds12

About [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite

[2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite (PubChem CID 22672488) has the molecular formula C35H58O8P2 and a molecular weight of 668.79 g/mol. Its IUPAC name is [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite.

Molecular Properties

Compound Name[2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite
PubChem CID22672488
Molecular FormulaC35H58O8P2
Molecular Weight668.79 g/mol
Exact Mass668.36
IUPAC Name[2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite
SMILESCc1cc(C(C)(C)C)c(OP(O)OCC(CO)(CO)COP(O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C35H58O8P2/c1-23-15-25(31(3,4)5)29(26(16-23)32(6,7)8)42-44(38)40-21-35(19-36,20-37)22-41-45(39)43-30-27(33(9,10)11)17-24(2)18-28(30)34(12,13)14/h15-18,36-39H,19-22H2,1-14H3
InChIKeyQYMYZPVKDYXVDJ-UHFFFAOYSA-N
XLogP8.39
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite?
The IUPAC name of [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite (CID 22672488) is [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite.
What is the SMILES notation for [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite?
The canonical SMILES for [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite is Cc1cc(C(C)(C)C)c(OP(O)OCC(CO)(CO)COP(O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite?
The InChIKey is QYMYZPVKDYXVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O8P2/c1-23-15-25(31(3,4)5)29(26(16-23)32(6,7)8)42-44(38)40-21-35(19-36,20-37)22-41-45(39)43-30-27(33(9,10)11)17-24(2)18-28(30)34(12,13)14/h15-18,36-39H,19-22H2,1-14H3.
What are the key properties of [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite?
[2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite has a molecular weight of 668.79 g/mol, XLogP of 8.39, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2,6-ditert-butyl-4-methylphenoxy)-hydroxyphosphanyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite is sourced from PubChem (CID 22672488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).