[2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate

C38H55O12P — CID 85404407

About [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate

[2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate (PubChem CID 85404407) has the molecular formula C38H55O12P and a molecular weight of 734.82 g/mol. Its IUPAC name is [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate
• PubChem CID: 85404407
• Molecular Formula: C38H55O12P
• Molecular Weight: 734.82 g/mol
• Exact Mass: 734.34
• IUPAC Name: [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate
• SMILES: CCCCOP(=O)(OCCCC)OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OC(=O)CCC(C)=O)C1OC(=O)C(C)(C)C
• InChI: InChI=1S/C38H55O12P/c1-7-9-23-45-51(42,46-24-10-8-2)50-36-35(49-37(41)38(4,5)6)34(48-32(40)22-21-28(3)39)33(44-26-30-19-15-12-16-20-30)31(47-36)27-43-25-29-17-13-11-14-18-29/h11-20,31,33-36H,7-10,21-27H2,1-6H3
• InChIKey: LBUYVTPPEQGIFF-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate?

The IUPAC name of [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate (CID 85404407) is [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate.

What is the SMILES notation for [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate?

The canonical SMILES for [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate is CCCCOP(=O)(OCCCC)OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OC(=O)CCC(C)=O)C1OC(=O)C(C)(C)C.

What is the InChIKey of [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate?

The InChIKey is LBUYVTPPEQGIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55O12P/c1-7-9-23-45-51(42,46-24-10-8-2)50-36-35(49-37(41)38(4,5)6)34(48-32(40)22-21-28(3)39)33(44-26-30-19-15-12-16-20-30)31(47-36)27-43-25-29-17-13-11-14-18-29/h11-20,31,33-36H,7-10,21-27H2,1-6H3.

What are the key properties of [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate?

[2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate has a molecular weight of 734.82 g/mol, XLogP of 7.51, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 85404407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).