[3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite

C41H70O8P2 — CID 54404936

About [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite

[3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite (PubChem CID 54404936) has the molecular formula C41H70O8P2 and a molecular weight of 752.95 g/mol. Its IUPAC name is [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite
• PubChem CID: 54404936
• Molecular Formula: C41H70O8P2
• Molecular Weight: 752.95 g/mol
• Exact Mass: 752.45
• IUPAC Name: [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite
• SMILES: CC(C)Cc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(CC(C)C)cc2C(C)(C)C)C(CO)(COP(O)O)COP(O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C41H70O8P2/c1-26(2)17-28-19-30(37(5,6)7)34(31(20-28)38(8,9)10)36(41(23-42,24-47-50(43)44)25-48-51(45)46)49-35-32(39(11,12)13)21-29(18-27(3)4)22-33(35)40(14,15)16/h19-22,26-27,36,42-46H,17-18,23-25H2,1-16H3
• InChIKey: VQACBRFBHZRGOT-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.95
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite?

The IUPAC name of [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite (CID 54404936) is [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite.

What is the SMILES notation for [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite?

The canonical SMILES for [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite is CC(C)Cc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(CC(C)C)cc2C(C)(C)C)C(CO)(COP(O)O)COP(O)O)c(C(C)(C)C)c1.

What is the InChIKey of [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite?

The InChIKey is VQACBRFBHZRGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70O8P2/c1-26(2)17-28-19-30(37(5,6)7)34(31(20-28)38(8,9)10)36(41(23-42,24-47-50(43)44)25-48-51(45)46)49-35-32(39(11,12)13)21-29(18-27(3)4)22-33(35)40(14,15)16/h19-22,26-27,36,42-46H,17-18,23-25H2,1-16H3.

What are the key properties of [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite?

[3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite has a molecular weight of 752.95 g/mol, XLogP of 9.83, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite is sourced from PubChem (CID 54404936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).