2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid

C35H59O7P — CID 118427349

About 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid

2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid (PubChem CID 118427349) has the molecular formula C35H59O7P and a molecular weight of 622.82 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid.

Molecular Properties

• Compound Name: 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
• PubChem CID: 118427349
• Molecular Formula: C35H59O7P
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.40
• IUPAC Name: 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
• SMILES: Cc1c(C(C)(C)C)cc(OC(c2cc(C(C)(C)C)c(C)c(C(C)(C)C)c2)C(CO)(CO)CO)cc1C(C)(C)C.OP(O)O
• InChI: InChI=1S/C35H56O4.H3O3P/c1-22-26(31(3,4)5)15-24(16-27(22)32(6,7)8)30(35(19-36,20-37)21-38)39-25-17-28(33(9,10)11)23(2)29(18-25)34(12,13)14;1-4(2)3/h15-18,30,36-38H,19-21H2,1-14H3;1-3H
• InChIKey: DMGKWHVBDINDAZ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 130.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid?

The IUPAC name of 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid (CID 118427349) is 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid.

What is the SMILES notation for 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid?

The canonical SMILES for 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid is Cc1c(C(C)(C)C)cc(OC(c2cc(C(C)(C)C)c(C)c(C(C)(C)C)c2)C(CO)(CO)CO)cc1C(C)(C)C.OP(O)O.

What is the InChIKey of 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid?

The InChIKey is DMGKWHVBDINDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4.H3O3P/c1-22-26(31(3,4)5)15-24(16-27(22)32(6,7)8)30(35(19-36,20-37)21-38)39-25-17-28(33(9,10)11)23(2)29(18-25)34(12,13)14;1-4(2)3/h15-18,30,36-38H,19-21H2,1-14H3;1-3H.

What are the key properties of 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid?

2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid has a molecular weight of 622.82 g/mol, XLogP of 6.77, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-ditert-butyl-4-methylphenoxy)-(3,5-ditert-butyl-4-methylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid is sourced from PubChem (CID 118427349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).