2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

C20H38O9P2 — CID 175211738

IUPAC2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCc1cc(C(C)(C)C)c(OCC(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/C20H34O4.H4O5P2/c1-14-8-15(18(2,3)4)17(16(9-14)19(5,6)7)24-13-20(10-21,11-22)12-23;1-6(2)5-7(3)4/h8-9,21-23H,10-13H2,1-7H3;1-4H
InChIKeySTKJEJIKWRHLHR-UHFFFAOYSA-N
MW484.46 g/mol
LogP2.36
Rot. Bonds8

About 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 175211738) has the molecular formula C20H38O9P2 and a molecular weight of 484.46 g/mol. Its IUPAC name is 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID175211738
Molecular FormulaC20H38O9P2
Molecular Weight484.46 g/mol
Exact Mass484.20
IUPAC Name2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCc1cc(C(C)(C)C)c(OCC(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/C20H34O4.H4O5P2/c1-14-8-15(18(2,3)4)17(16(9-14)19(5,6)7)24-13-20(10-21,11-22)12-23;1-6(2)5-7(3)4/h8-9,21-23H,10-13H2,1-7H3;1-4H
InChIKeySTKJEJIKWRHLHR-UHFFFAOYSA-N
XLogP2.36
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 52.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (CID 175211738) is 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is Cc1cc(C(C)(C)C)c(OCC(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O.
What is the InChIKey of 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is STKJEJIKWRHLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4.H4O5P2/c1-14-8-15(18(2,3)4)17(16(9-14)19(5,6)7)24-13-20(10-21,11-22)12-23;1-6(2)5-7(3)4/h8-9,21-23H,10-13H2,1-7H3;1-4H.
What are the key properties of 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 484.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-ditert-butyl-4-methylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 175211738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).