1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

C26H42O9P2 — CID 158991670

About 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 158991670) has the molecular formula C26H42O9P2 and a molecular weight of 560.56 g/mol. Its IUPAC name is 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

• Compound Name: 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
• PubChem CID: 158991670
• Molecular Formula: C26H42O9P2
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
• SMILES: Cc1cc(C(C)(C)C)c(C(O)(c2ccccc2)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
• InChI: InChI=1S/C26H38O4.H4O5P2/c1-18-13-20(23(2,3)4)22(21(14-18)24(5,6)7)26(30,19-11-9-8-10-12-19)25(15-27,16-28)17-29;1-6(2)5-7(3)4/h8-14,27-30H,15-17H2,1-7H3;1-4H
• InChIKey: JQFUGPIWLLHKCR-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 171.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?

The IUPAC name of 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (CID 158991670) is 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

What is the SMILES notation for 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?

The canonical SMILES for 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is Cc1cc(C(C)(C)C)c(C(O)(c2ccccc2)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-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?

The InChIKey is JQFUGPIWLLHKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4.H4O5P2/c1-18-13-20(23(2,3)4)22(21(14-18)24(5,6)7)26(30,19-11-9-8-10-12-19)25(15-27,16-28)17-29;1-6(2)5-7(3)4/h8-14,27-30H,15-17H2,1-7H3;1-4H.

What are the key properties of 1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?

1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 560.56 g/mol, XLogP of 3.22, 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-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 158991670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).