[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate

C48H48O6P2 — CID 11274315

IUPAC[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(OC(=O)C(C)(C)C)c(P(c2ccccc2)c2ccccc2)c1-c1c(OC)ccc(OC(=O)C(C)(C)C)c1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48O6P2/c1-47(2,3)45(49)53-39-31-29-37(51-7)41(43(39)55(33-21-13-9-14-22-33)34-23-15-10-16-24-34)42-38(52-8)30-32-40(54-46(50)48(4,5)6)44(42)56(35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-32H,1-8H3
InChIKeyGZXMTJZUNRPJNF-UHFFFAOYSA-N
MW782.85 g/mol
LogP8.79
Rot. Bonds11

About [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate

[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate (PubChem CID 11274315) has the molecular formula C48H48O6P2 and a molecular weight of 782.85 g/mol. Its IUPAC name is [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate
PubChem CID11274315
Molecular FormulaC48H48O6P2
Molecular Weight782.85 g/mol
Exact Mass782.29
IUPAC Name[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(OC(=O)C(C)(C)C)c(P(c2ccccc2)c2ccccc2)c1-c1c(OC)ccc(OC(=O)C(C)(C)C)c1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48O6P2/c1-47(2,3)45(49)53-39-31-29-37(51-7)41(43(39)55(33-21-13-9-14-22-33)34-23-15-10-16-24-34)42-38(52-8)30-32-40(54-46(50)48(4,5)6)44(42)56(35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-32H,1-8H3
InChIKeyGZXMTJZUNRPJNF-UHFFFAOYSA-N
XLogP8.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.85
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate (CID 11274315) is [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate is COc1ccc(OC(=O)C(C)(C)C)c(P(c2ccccc2)c2ccccc2)c1-c1c(OC)ccc(OC(=O)C(C)(C)C)c1P(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is GZXMTJZUNRPJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O6P2/c1-47(2,3)45(49)53-39-31-29-37(51-7)41(43(39)55(33-21-13-9-14-22-33)34-23-15-10-16-24-34)42-38(52-8)30-32-40(54-46(50)48(4,5)6)44(42)56(35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-32H,1-8H3.
What are the key properties of [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate?
[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 782.85 g/mol, XLogP of 8.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphanyl-6-methoxyphenyl]-2-diphenylphosphanyl-4-methoxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11274315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).