ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

C21H19FO7 — CID 95389117

About ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 95389117) has the molecular formula C21H19FO7 and a molecular weight of 402.37 g/mol. Its IUPAC name is ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
• PubChem CID: 95389117
• Molecular Formula: C21H19FO7
• Molecular Weight: 402.37 g/mol
• Exact Mass: 402.11
• IUPAC Name: ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
• SMILES: CCOC(=O)C[C@H](c1ccc(-c2ccc(F)cc2)o1)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C21H19FO7/c1-2-27-19(25)10-15(21-20(26)16(24)9-14(11-23)28-21)18-8-7-17(29-18)12-3-5-13(22)6-4-12/h3-9,15,23,26H,2,10-11H2,1H3/t15-/m1/s1
• InChIKey: VYNDOMGFCXDQFU-OAHLLOKOSA-N
• XLogP: 3.32
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.37
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The IUPAC name of ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (CID 95389117) is ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

What is the SMILES notation for ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The canonical SMILES for ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is CCOC(=O)C[C@H](c1ccc(-c2ccc(F)cc2)o1)c1oc(CO)cc(=O)c1O.

What is the InChIKey of ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The InChIKey is VYNDOMGFCXDQFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19FO7/c1-2-27-19(25)10-15(21-20(26)16(24)9-14(11-23)28-21)18-8-7-17(29-18)12-3-5-13(22)6-4-12/h3-9,15,23,26H,2,10-11H2,1H3/t15-/m1/s1.

What are the key properties of ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 402.37 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 95389117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).