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

C54H73O5P — CID 118320794

IUPAC5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
SMILESCc1cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc(C)c1OP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C54H73O5P/c1-30-22-33(43-39-26-36(51(10,11)12)27-40(52(13,14)15)45(39)56-48(43)55)23-31(2)44(30)57-60-58-46-37(24-34(49(4,5)6)28-41(46)53(16,17)18)32(3)38-25-35(50(7,8)9)29-42(47(38)59-60)54(19,20)21/h22-29,32,43H,1-21H3
InChIKeyLXQBVTPPBNWKGG-UHFFFAOYSA-N
MW833.15 g/mol
LogP15.37
Rot. Bonds3

About 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-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-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one (PubChem CID 118320794) has the molecular formula C54H73O5P and a molecular weight of 833.15 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
PubChem CID118320794
Molecular FormulaC54H73O5P
Molecular Weight833.15 g/mol
Exact Mass832.52
IUPAC Name5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
SMILESCc1cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc(C)c1OP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C54H73O5P/c1-30-22-33(43-39-26-36(51(10,11)12)27-40(52(13,14)15)45(39)56-48(43)55)23-31(2)44(30)57-60-58-46-37(24-34(49(4,5)6)28-41(46)53(16,17)18)32(3)38-25-35(50(7,8)9)29-42(47(38)59-60)54(19,20)21/h22-29,32,43H,1-21H3
InChIKeyLXQBVTPPBNWKGG-UHFFFAOYSA-N
XLogP15.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.15
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-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-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one (CID 118320794) is 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-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-5-methyl-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-5-methyl-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)c1OP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(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-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one?
The InChIKey is LXQBVTPPBNWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H73O5P/c1-30-22-33(43-39-26-36(51(10,11)12)27-40(52(13,14)15)45(39)56-48(43)55)23-31(2)44(30)57-60-58-46-37(24-34(49(4,5)6)28-41(46)53(16,17)18)32(3)38-25-35(50(7,8)9)29-42(47(38)59-60)54(19,20)21/h22-29,32,43H,1-21H3.
What are the key properties of 5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-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-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one has a molecular weight of 833.15 g/mol, XLogP of 15.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 118320794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).