[3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite

C35H58O8P2 — CID 10146449

About [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite

[3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite (PubChem CID 10146449) has the molecular formula C35H58O8P2 and a molecular weight of 668.79 g/mol. Its IUPAC name is [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
• PubChem CID: 10146449
• Molecular Formula: C35H58O8P2
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.36
• IUPAC Name: [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
• SMILES: Cc1cc(C(C)(C)C)c(C(OP(O)O)(c2c(C(C)(C)C)cc(C)cc2C(C)(C)C)C(CO)(CO)COP(O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C35H58O8P2/c1-22-15-24(30(3,4)5)28(25(16-22)31(6,7)8)35(43-45(40)41,34(19-36,20-37)21-42-44(38)39)29-26(32(9,10)11)17-23(2)18-27(29)33(12,13)14/h15-18,36-41H,19-21H2,1-14H3
• InChIKey: ZHXWSHJEQSRFHU-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	6
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 [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite?

The IUPAC name of [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite (CID 10146449) is [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite.

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

The canonical SMILES for [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite is Cc1cc(C(C)(C)C)c(C(OP(O)O)(c2c(C(C)(C)C)cc(C)cc2C(C)(C)C)C(CO)(CO)COP(O)O)c(C(C)(C)C)c1.

What is the InChIKey of [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite?

The InChIKey is ZHXWSHJEQSRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O8P2/c1-22-15-24(30(3,4)5)28(25(16-22)31(6,7)8)35(43-45(40)41,34(19-36,20-37)21-42-44(38)39)29-26(32(9,10)11)17-23(2)18-27(29)33(12,13)14/h15-18,36-41H,19-21H2,1-14H3.

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

[3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite has a molecular weight of 668.79 g/mol, XLogP of 7.16, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite is sourced from PubChem (CID 10146449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).