[4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite

C36H42O7P2 — CID 59931129

About [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite

[4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite (PubChem CID 59931129) has the molecular formula C36H42O7P2 and a molecular weight of 648.67 g/mol. Its IUPAC name is [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite.

Molecular Properties

• Compound Name: [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite
• PubChem CID: 59931129
• Molecular Formula: C36H42O7P2
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.24
• IUPAC Name: [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite
• SMILES: COc1cc(C)c(OP(OC)OC)c(-c2c(C)c(C)cc(C)c2Op2oc3c(C)cc(C)cc3c3cc(C)cc(C)c3o2)c1C
• InChI: InChI=1S/C36H42O7P2/c1-19-13-22(4)33-28(15-19)29-16-20(2)14-23(5)34(29)41-45(40-33)43-35-24(6)17-21(3)26(8)31(35)32-27(9)30(37-10)18-25(7)36(32)42-44(38-11)39-12/h13-18H,1-12H3
• InChIKey: BKFRRMKXNZJWHL-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 72.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
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 [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite?

The IUPAC name of [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite (CID 59931129) is [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite.

What is the SMILES notation for [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite?

The canonical SMILES for [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite is COc1cc(C)c(OP(OC)OC)c(-c2c(C)c(C)cc(C)c2Op2oc3c(C)cc(C)cc3c3cc(C)cc(C)c3o2)c1C.

What is the InChIKey of [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite?

The InChIKey is BKFRRMKXNZJWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O7P2/c1-19-13-22(4)33-28(15-19)29-16-20(2)14-23(5)34(29)41-45(40-33)43-35-24(6)17-21(3)26(8)31(35)32-27(9)30(37-10)18-25(7)36(32)42-44(38-11)39-12/h13-18H,1-12H3.

What are the key properties of [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite?

[4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite has a molecular weight of 648.67 g/mol, XLogP of 11.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-3,6-dimethyl-2-[2,3,5-trimethyl-6-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] dimethyl phosphite is sourced from PubChem (CID 59931129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).