[2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol

C29H44O6P2 — CID 71213189

About [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol

[2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol (PubChem CID 71213189) has the molecular formula C29H44O6P2 and a molecular weight of 550.61 g/mol. Its IUPAC name is [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol.

Molecular Properties

• Compound Name: [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol
• PubChem CID: 71213189
• Molecular Formula: C29H44O6P2
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.26
• IUPAC Name: [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol
• SMILES: Cc1cc(C)c(OPOCC2(CO)COP(Oc3c(C)cc(C)cc3C(C)(C)C)OC2)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H44O6P2/c1-19-11-21(3)25(23(13-19)27(5,6)7)34-36-31-16-29(15-30)17-32-37(33-18-29)35-26-22(4)12-20(2)14-24(26)28(8,9)10/h11-14,30,36H,15-18H2,1-10H3
• InChIKey: PFSUMQGYPFVKNE-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol?

The IUPAC name of [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol (CID 71213189) is [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol.

What is the SMILES notation for [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol?

The canonical SMILES for [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol is Cc1cc(C)c(OPOCC2(CO)COP(Oc3c(C)cc(C)cc3C(C)(C)C)OC2)c(C(C)(C)C)c1.

What is the InChIKey of [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol?

The InChIKey is PFSUMQGYPFVKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O6P2/c1-19-11-21(3)25(23(13-19)27(5,6)7)34-36-31-16-29(15-30)17-32-37(33-18-29)35-26-22(4)12-20(2)14-24(26)28(8,9)10/h11-14,30,36H,15-18H2,1-10H3.

What are the key properties of [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol?

[2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol has a molecular weight of 550.61 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-tert-butyl-4,6-dimethylphenoxy)-5-[(2-tert-butyl-4,6-dimethylphenoxy)phosphanyloxymethyl]-1,3,2-dioxaphosphinan-5-yl]methanol is sourced from PubChem (CID 71213189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).