1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

C35H60O9P2 — CID 161260746

About 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 161260746) has the molecular formula C35H60O9P2 and a molecular weight of 686.80 g/mol. Its IUPAC name is 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

• Compound Name: 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
• PubChem CID: 161260746
• Molecular Formula: C35H60O9P2
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.37
• IUPAC Name: 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
• SMILES: Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)C(CO)(CO)CO.OP(O)OP(O)O
• InChI: InChI=1S/C35H56O4.H4O5P2/c1-22-15-24(30(3,4)5)17-26(32(9,10)11)28(22)35(39,34(19-36,20-37)21-38)29-23(2)16-25(31(6,7)8)18-27(29)33(12,13)14;1-6(2)5-7(3)4/h15-18,36-39H,19-21H2,1-14H3;1-4H
• InChIKey: VCMZIKKVYXGKCI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 171.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?

The IUPAC name of 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (CID 161260746) is 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

What is the SMILES notation for 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?

The canonical SMILES for 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)C(CO)(CO)CO.OP(O)OP(O)O.

What is the InChIKey of 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?

The InChIKey is VCMZIKKVYXGKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4.H4O5P2/c1-22-15-24(30(3,4)5)17-26(32(9,10)11)28(22)35(39,34(19-36,20-37)21-38)29-23(2)16-25(31(6,7)8)18-27(29)33(12,13)14;1-6(2)5-7(3)4/h15-18,36-39H,19-21H2,1-14H3;1-4H.

What are the key properties of 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?

1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 686.80 g/mol, XLogP of 6.12, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 161260746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).