tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate

C41H64O6 — CID 118443320

About tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate

tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate (PubChem CID 118443320) has the molecular formula C41H64O6 and a molecular weight of 652.96 g/mol. Its IUPAC name is tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
• PubChem CID: 118443320
• Molecular Formula: C41H64O6
• Molecular Weight: 652.96 g/mol
• Exact Mass: 652.47
• IUPAC Name: tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
• SMILES: CC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(C(C)(C)c2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C41H64O6/c1-35(2,3)27-21-25(22-28(36(4,5)6)31(27)44-33(42)46-39(13,14)15)41(19,20)26-23-29(37(7,8)9)32(30(24-26)38(10,11)12)45-34(43)47-40(16,17)18/h21-24H,1-20H3
• InChIKey: WFULGZWIKZPKKZ-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.96
LogP ≤ 5	11.83
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-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate?

The IUPAC name of tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate (CID 118443320) is tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(C(C)(C)c2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C.

What is the InChIKey of tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate?

The InChIKey is WFULGZWIKZPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O6/c1-35(2,3)27-21-25(22-28(36(4,5)6)31(27)44-33(42)46-39(13,14)15)41(19,20)26-23-29(37(7,8)9)32(30(24-26)38(10,11)12)45-34(43)47-40(16,17)18/h21-24H,1-20H3.

What are the key properties of tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate?

tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate has a molecular weight of 652.96 g/mol, XLogP of 11.83, 4 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-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate is sourced from PubChem (CID 118443320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).