5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one

C53H71O6P — CID 137398584

About 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one

5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one (PubChem CID 137398584) has the molecular formula C53H71O6P and a molecular weight of 835.12 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one.

Molecular Properties

• Compound Name: 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
• PubChem CID: 137398584
• Molecular Formula: C53H71O6P
• Molecular Weight: 835.12 g/mol
• Exact Mass: 834.50
• IUPAC Name: 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
• SMILES: Cc1cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc(C)c1OP1(=O)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
• InChI: InChI=1S/C53H71O6P/c1-30-21-32(42-38-26-37(50(9,10)11)29-41(53(18,19)20)46(38)56-47(42)54)22-31(2)43(30)57-60(55)58-44-33(24-35(48(3,4)5)27-39(44)51(12,13)14)23-34-25-36(49(6,7)8)28-40(45(34)59-60)52(15,16)17/h21-22,24-29,42H,23H2,1-20H3
• InChIKey: IXTAHNDRWKKIQD-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.12
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one?

The IUPAC name of 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one (CID 137398584) is 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one.

What is the SMILES notation for 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one?

The canonical SMILES for 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one is Cc1cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc(C)c1OP1(=O)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.

What is the InChIKey of 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one?

The InChIKey is IXTAHNDRWKKIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H71O6P/c1-30-21-32(42-38-26-37(50(9,10)11)29-41(53(18,19)20)46(38)56-47(42)54)22-31(2)43(30)57-60(55)58-44-33(24-35(48(3,4)5)27-39(44)51(12,13)14)23-34-25-36(49(6,7)8)28-40(45(34)59-60)52(15,16)17/h21-22,24-29,42H,23H2,1-20H3.

What are the key properties of 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one?

5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one has a molecular weight of 835.12 g/mol, XLogP of 14.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 137398584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).