5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane

C32H39FO9 — CID 173018821

About 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane

5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane (PubChem CID 173018821) has the molecular formula C32H39FO9 and a molecular weight of 586.65 g/mol. Its IUPAC name is 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane.

Molecular Properties

• Compound Name: 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane
• PubChem CID: 173018821
• Molecular Formula: C32H39FO9
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.26
• IUPAC Name: 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane
• SMILES: C1CCOC1.CC(C)OC(C)C.O=C(O)C=CCCc1cc(=O)c(O)c(C(=O)c2ccc(Cc3ccc(F)cc3)o2)o1
• InChI: InChI=1S/C22H17FO7.C6H14O.C4H8O/c23-14-7-5-13(6-8-14)11-16-9-10-18(29-16)21(28)22-20(27)17(24)12-15(30-22)3-1-2-4-19(25)26;1-5(2)7-6(3)4;1-2-4-5-3-1/h2,4-10,12,27H,1,3,11H2,(H,25,26);5-6H,1-4H3;1-4H2
• InChIKey: USBDEOTWMZZLEV-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane?

The IUPAC name of 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane (CID 173018821) is 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane.

What is the SMILES notation for 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane?

The canonical SMILES for 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane is C1CCOC1.CC(C)OC(C)C.O=C(O)C=CCCc1cc(=O)c(O)c(C(=O)c2ccc(Cc3ccc(F)cc3)o2)o1.

What is the InChIKey of 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane?

The InChIKey is USBDEOTWMZZLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO7.C6H14O.C4H8O/c23-14-7-5-13(6-8-14)11-16-9-10-18(29-16)21(28)22-20(27)17(24)12-15(30-22)3-1-2-4-19(25)26;1-5(2)7-6(3)4;1-2-4-5-3-1/h2,4-10,12,27H,1,3,11H2,(H,25,26);5-6H,1-4H3;1-4H2.

What are the key properties of 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane?

5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane has a molecular weight of 586.65 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-4-oxopyran-2-yl]pent-2-enoic acid;oxolane;2-propan-2-yloxypropane is sourced from PubChem (CID 173018821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).