dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate

C36H37O11P — CID 78056592

About dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate

dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate (PubChem CID 78056592) has the molecular formula C36H37O11P and a molecular weight of 676.66 g/mol. Its IUPAC name is dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
• PubChem CID: 78056592
• Molecular Formula: C36H37O11P
• Molecular Weight: 676.66 g/mol
• Exact Mass: 676.21
• IUPAC Name: dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
• SMILES: COc1cccc(COC2=C(OCc3cccc(OC)c3)C(C(CO)OP(=O)(OCc3ccccc3)OCc3ccccc3)OC2=O)c1
• InChI: InChI=1S/C36H37O11P/c1-40-30-17-9-15-28(19-30)22-42-34-33(46-36(38)35(34)43-23-29-16-10-18-31(20-29)41-2)32(21-37)47-48(39,44-24-26-11-5-3-6-12-26)45-25-27-13-7-4-8-14-27/h3-20,32-33,37H,21-25H2,1-2H3
• InChIKey: ZHZLJJQDPQDOIJ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.66
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?

The IUPAC name of dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate (CID 78056592) is dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate.

What is the SMILES notation for dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?

The canonical SMILES for dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate is COc1cccc(COC2=C(OCc3cccc(OC)c3)C(C(CO)OP(=O)(OCc3ccccc3)OCc3ccccc3)OC2=O)c1.

What is the InChIKey of dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?

The InChIKey is ZHZLJJQDPQDOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37O11P/c1-40-30-17-9-15-28(19-30)22-42-34-33(46-36(38)35(34)43-23-29-16-10-18-31(20-29)41-2)32(21-37)47-48(39,44-24-26-11-5-3-6-12-26)45-25-27-13-7-4-8-14-27/h3-20,32-33,37H,21-25H2,1-2H3.

What are the key properties of dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?

dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate has a molecular weight of 676.66 g/mol, XLogP of 6.49, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate is sourced from PubChem (CID 78056592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).