[3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite

C30H56O8P2 — CID 54456572

About [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite

[3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite (PubChem CID 54456572) has the molecular formula C30H56O8P2 and a molecular weight of 606.72 g/mol. Its IUPAC name is [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite
• PubChem CID: 54456572
• Molecular Formula: C30H56O8P2
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.35
• IUPAC Name: [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite
• SMILES: Cc1cc(C(C)(C)C)c(C(OCCCCCCCC(C)C)C(CO)(COP(O)O)COP(O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H56O8P2/c1-22(2)15-13-11-10-12-14-16-36-27(30(19-31,20-37-39(32)33)21-38-40(34)35)26-24(28(4,5)6)17-23(3)18-25(26)29(7,8)9/h17-18,22,27,31-35H,10-16,19-21H2,1-9H3
• InChIKey: WYPHQZFROHKQGV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite?

The IUPAC name of [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite (CID 54456572) is [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite.

What is the SMILES notation for [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite?

The canonical SMILES for [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite is Cc1cc(C(C)(C)C)c(C(OCCCCCCCC(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-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite?

The InChIKey is WYPHQZFROHKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O8P2/c1-22(2)15-13-11-10-12-14-16-36-27(30(19-31,20-37-39(32)33)21-38-40(34)35)26-24(28(4,5)6)17-23(3)18-25(26)29(7,8)9/h17-18,22,27,31-35H,10-16,19-21H2,1-9H3.

What are the key properties of [3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite?

[3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite has a molecular weight of 606.72 g/mol, XLogP of 7.08, 18 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-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite is sourced from PubChem (CID 54456572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).