[2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C40H53O11P — CID 138111481

About [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 138111481) has the molecular formula C40H53O11P and a molecular weight of 740.83 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 138111481
• Molecular Formula: C40H53O11P
• Molecular Weight: 740.83 g/mol
• Exact Mass: 740.33
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC1OC(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C40H53O11P/c1-29-34(44-23-30-17-11-8-12-18-30)36(46-25-32-21-15-10-16-22-32)35(45-24-31-19-13-9-14-20-31)33(51-29)26-52(43,49-27-47-37(41)39(2,3)4)50-28-48-38(42)40(5,6)7/h8-22,29,33-36H,23-28H2,1-7H3
• InChIKey: UDKWNFSMIRGOHM-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.83
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 138111481) is [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC1OC(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is UDKWNFSMIRGOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53O11P/c1-29-34(44-23-30-17-11-8-12-18-30)36(46-25-32-21-15-10-16-22-32)35(45-24-31-19-13-9-14-20-31)33(51-29)26-52(43,49-27-47-37(41)39(2,3)4)50-28-48-38(42)40(5,6)7/h8-22,29,33-36H,23-28H2,1-7H3.

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 740.83 g/mol, XLogP of 7.85, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138111481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).