2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate

C45H65O6P — CID 139758292

About 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate

2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate (PubChem CID 139758292) has the molecular formula C45H65O6P and a molecular weight of 732.98 g/mol. Its IUPAC name is 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate.

Molecular Properties

• Compound Name: 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate
• PubChem CID: 139758292
• Molecular Formula: C45H65O6P
• Molecular Weight: 732.98 g/mol
• Exact Mass: 732.45
• IUPAC Name: 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate
• SMILES: COc1c(C)cc(CCC(=O)OCCOp2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc1C(C)(C)C
• InChI: InChI=1S/C45H65O6P/c1-28-22-29(23-34(38(28)47-17)43(8,9)10)18-19-37(46)48-20-21-49-52-50-39-32(24-30(41(2,3)4)26-35(39)44(11,12)13)33-25-31(42(5,6)7)27-36(40(33)51-52)45(14,15)16/h22-27H,18-21H2,1-17H3
• InChIKey: LSTAOIBWICTGIV-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 71.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.98
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate?

The IUPAC name of 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate (CID 139758292) is 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate.

What is the SMILES notation for 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate?

The canonical SMILES for 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate is COc1c(C)cc(CCC(=O)OCCOp2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc1C(C)(C)C.

What is the InChIKey of 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate?

The InChIKey is LSTAOIBWICTGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65O6P/c1-28-22-29(23-34(38(28)47-17)43(8,9)10)18-19-37(46)48-20-21-49-52-50-39-32(24-30(41(2,3)4)26-35(39)44(11,12)13)33-25-31(42(5,6)7)27-36(40(33)51-52)45(14,15)16/h22-27H,18-21H2,1-17H3.

What are the key properties of 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate?

2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate has a molecular weight of 732.98 g/mol, XLogP of 12.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-methoxy-5-methylphenyl)propanoate is sourced from PubChem (CID 139758292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).