dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate

C34H37O9P — CID 123812454

About dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate

dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate (PubChem CID 123812454) has the molecular formula C34H37O9P and a molecular weight of 620.64 g/mol. Its IUPAC name is dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate
• PubChem CID: 123812454
• Molecular Formula: C34H37O9P
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.22
• IUPAC Name: dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate
• SMILES: CC=CC=CCCOC1=C(OCc2ccccc2)C(=O)OC1C(CO)OP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H37O9P/c1-2-3-4-5-15-22-38-32-31(42-34(36)33(32)39-24-27-16-9-6-10-17-27)30(23-35)43-44(37,40-25-28-18-11-7-12-19-28)41-26-29-20-13-8-14-21-29/h2-14,16-21,30-31,35H,15,22-26H2,1H3
• InChIKey: YZHPZSVUKMONOD-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate (CID 123812454) is dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate.

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

The canonical SMILES for dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate is CC=CC=CCCOC1=C(OCc2ccccc2)C(=O)OC1C(CO)OP(=O)(OCc1ccccc1)OCc1ccccc1.

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

The InChIKey is YZHPZSVUKMONOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37O9P/c1-2-3-4-5-15-22-38-32-31(42-34(36)33(32)39-24-27-16-9-6-10-17-27)30(23-35)43-44(37,40-25-28-18-11-7-12-19-28)41-26-29-20-13-8-14-21-29/h2-14,16-21,30-31,35H,15,22-26H2,1H3.

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

dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate has a molecular weight of 620.64 g/mol, XLogP of 6.80, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate is sourced from PubChem (CID 123812454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).