tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate

C42H66O6 — CID 130217740

About tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate

tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate (PubChem CID 130217740) has the molecular formula C42H66O6 and a molecular weight of 666.98 g/mol. Its IUPAC name is tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate
• PubChem CID: 130217740
• Molecular Formula: C42H66O6
• Molecular Weight: 666.98 g/mol
• Exact Mass: 666.49
• IUPAC Name: tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate
• SMILES: CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C(C)(C)c2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)c(C(C)(C)C)c1
• InChI: InChI=1S/C42H66O6/c1-21-26-22-28(36(2,3)4)32(29(23-26)37(5,6)7)46-35(44)48-42(19,20)41(17,18)27-24-30(38(8,9)10)33(31(25-27)39(11,12)13)45-34(43)47-40(14,15)16/h22-25H,21H2,1-20H3
• InChIKey: IDRCCZHSHJWVDA-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.98
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate?

The IUPAC name of tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate (CID 130217740) is tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate is CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C(C)(C)c2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)c(C(C)(C)C)c1.

What is the InChIKey of tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate?

The InChIKey is IDRCCZHSHJWVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O6/c1-21-26-22-28(36(2,3)4)32(29(23-26)37(5,6)7)46-35(44)48-42(19,20)41(17,18)27-24-30(38(8,9)10)33(31(25-27)39(11,12)13)45-34(43)47-40(14,15)16/h22-25H,21H2,1-20H3.

What are the key properties of tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate?

tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate has a molecular weight of 666.98 g/mol, XLogP of 12.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate is sourced from PubChem (CID 130217740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).