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

C48H48O8P2 — CID 11251395

IUPAC[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(OC(=O)C(C)(C)C)c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(OC)ccc(OC(=O)C(C)(C)C)c1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48O8P2/c1-47(2,3)45(49)55-39-31-29-37(53-7)41(43(39)57(51,33-21-13-9-14-22-33)34-23-15-10-16-24-34)42-38(54-8)30-32-40(56-46(50)48(4,5)6)44(42)58(52,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-32H,1-8H3
InChIKeyOQSQVDMZVSDJHF-UHFFFAOYSA-N
MW814.85 g/mol
LogP8.55
Rot. Bonds11

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

[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate (PubChem CID 11251395) has the molecular formula C48H48O8P2 and a molecular weight of 814.85 g/mol. Its IUPAC name is [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate
PubChem CID11251395
Molecular FormulaC48H48O8P2
Molecular Weight814.85 g/mol
Exact Mass814.28
IUPAC Name[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(OC(=O)C(C)(C)C)c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(OC)ccc(OC(=O)C(C)(C)C)c1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48O8P2/c1-47(2,3)45(49)55-39-31-29-37(53-7)41(43(39)57(51,33-21-13-9-14-22-33)34-23-15-10-16-24-34)42-38(54-8)30-32-40(56-46(50)48(4,5)6)44(42)58(52,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-32H,1-8H3
InChIKeyOQSQVDMZVSDJHF-UHFFFAOYSA-N
XLogP8.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.85
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate (CID 11251395) is [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate is COc1ccc(OC(=O)C(C)(C)C)c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(OC)ccc(OC(=O)C(C)(C)C)c1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is OQSQVDMZVSDJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O8P2/c1-47(2,3)45(49)55-39-31-29-37(53-7)41(43(39)57(51,33-21-13-9-14-22-33)34-23-15-10-16-24-34)42-38(54-8)30-32-40(56-46(50)48(4,5)6)44(42)58(52,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-32H,1-8H3.
What are the key properties of [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate?
[3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 814.85 g/mol, XLogP of 8.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,2-dimethylpropanoyloxy)-2-diphenylphosphoryl-6-methoxyphenyl]-2-diphenylphosphoryl-4-methoxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11251395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).