2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite

C35H64O9P2 — CID 158756966

About 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite

2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 158756966) has the molecular formula C35H64O9P2 and a molecular weight of 690.84 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite
• PubChem CID: 158756966
• Molecular Formula: C35H64O9P2
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.40
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite
• SMILES: Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.OCC(CO)(CO)CO.OP(O)OP(O)O
• InChI: InChI=1S/2C15H24.C5H12O4.H4O5P2/c2*1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;6-1-5(2-7,3-8)4-9;1-6(2)5-7(3)4/h2*8-10H,1-7H3;6-9H,1-4H2;1-4H
• InChIKey: IOEPOOAPFYJYQP-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 171.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	6.55
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 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite (CID 158756966) is 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite.

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.OCC(CO)(CO)CO.OP(O)OP(O)O.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite?

The InChIKey is IOEPOOAPFYJYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24.C5H12O4.H4O5P2/c2*1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;6-1-5(2-7,3-8)4-9;1-6(2)5-7(3)4/h2*8-10H,1-7H3;6-9H,1-4H2;1-4H.

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite?

2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 690.84 g/mol, XLogP of 6.55, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 158756966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).