dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate

C30H29O9PS2 — CID 78056578

About dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate

dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate (PubChem CID 78056578) has the molecular formula C30H29O9PS2 and a molecular weight of 628.66 g/mol. Its IUPAC name is dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate
• PubChem CID: 78056578
• Molecular Formula: C30H29O9PS2
• Molecular Weight: 628.66 g/mol
• Exact Mass: 628.10
• IUPAC Name: dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate
• SMILES: O=C1OC(C(CO)OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2ccsc2)=C1OCc1ccsc1
• InChI: InChI=1S/C30H29O9PS2/c31-15-26(39-40(33,36-18-22-7-3-1-4-8-22)37-19-23-9-5-2-6-10-23)27-28(34-16-24-11-13-41-20-24)29(30(32)38-27)35-17-25-12-14-42-21-25/h1-14,20-21,26-27,31H,15-19H2
• InChIKey: UMXSUAIYUAGGPW-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.66
LogP ≤ 5	6.60
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 [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate?

The IUPAC name of dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate (CID 78056578) is dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate.

What is the SMILES notation for dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate?

The canonical SMILES for dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate is O=C1OC(C(CO)OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2ccsc2)=C1OCc1ccsc1.

What is the InChIKey of dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate?

The InChIKey is UMXSUAIYUAGGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29O9PS2/c31-15-26(39-40(33,36-18-22-7-3-1-4-8-22)37-19-23-9-5-2-6-10-23)27-28(34-16-24-11-13-41-20-24)29(30(32)38-27)35-17-25-12-14-42-21-25/h1-14,20-21,26-27,31H,15-19H2.

What are the key properties of dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate?

dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate has a molecular weight of 628.66 g/mol, XLogP of 6.60, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate is sourced from PubChem (CID 78056578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).