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

C44H63O6P — CID 11136318

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

2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 11136318) has the molecular formula C44H63O6P and a molecular weight of 718.96 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-hydroxy-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-hydroxy-5-methylphenyl)propanoate
• PubChem CID: 11136318
• Molecular Formula: C44H63O6P
• Molecular Weight: 718.96 g/mol
• Exact Mass: 718.44
• IUPAC Name: 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
• SMILES: Cc1cc(CCC(=O)OCCOp2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C44H63O6P/c1-27-21-28(22-33(37(27)46)42(8,9)10)17-18-36(45)47-19-20-48-51-49-38-31(23-29(40(2,3)4)25-34(38)43(11,12)13)32-24-30(41(5,6)7)26-35(39(32)50-51)44(14,15)16/h21-26,46H,17-20H2,1-16H3
• InChIKey: LGOBNHVUZCAFQO-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.96
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	1
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-hydroxy-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-hydroxy-5-methylphenyl)propanoate (CID 11136318) is 2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-hydroxy-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-hydroxy-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-hydroxy-5-methylphenyl)propanoate is Cc1cc(CCC(=O)OCCOp2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc(C(C)(C)C)c1O.

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-hydroxy-5-methylphenyl)propanoate?

The InChIKey is LGOBNHVUZCAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63O6P/c1-27-21-28(22-33(37(27)46)42(8,9)10)17-18-36(45)47-19-20-48-51-49-38-31(23-29(40(2,3)4)25-34(38)43(11,12)13)32-24-30(41(5,6)7)26-35(39(32)50-51)44(14,15)16/h21-26,46H,17-20H2,1-16H3.

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-hydroxy-5-methylphenyl)propanoate?

2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 718.96 g/mol, XLogP of 12.40, 7 rotatable bonds, 1 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-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 11136318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).