methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

C22H33FO5 — CID 54559308

About methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 54559308) has the molecular formula C22H33FO5 and a molecular weight of 396.50 g/mol. Its IUPAC name is methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
• PubChem CID: 54559308
• Molecular Formula: C22H33FO5
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
• SMILES: COC(=O)CCCC=C1OC2CC(O)C(C=CC(O)C3(C)CCCC3)C2C1F
• InChI: InChI=1S/C22H33FO5/c1-22(11-5-6-12-22)18(25)10-9-14-15(24)13-17-20(14)21(23)16(28-17)7-3-4-8-19(26)27-2/h7,9-10,14-15,17-18,20-21,24-25H,3-6,8,11-13H2,1-2H3
• InChIKey: ZPKJZUBYQSMVOI-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?

The IUPAC name of methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (CID 54559308) is methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.

What is the SMILES notation for methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?

The canonical SMILES for methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is COC(=O)CCCC=C1OC2CC(O)C(C=CC(O)C3(C)CCCC3)C2C1F.

What is the InChIKey of methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?

The InChIKey is ZPKJZUBYQSMVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO5/c1-22(11-5-6-12-22)18(25)10-9-14-15(24)13-17-20(14)21(23)16(28-17)7-3-4-8-19(26)27-2/h7,9-10,14-15,17-18,20-21,24-25H,3-6,8,11-13H2,1-2H3.

What are the key properties of methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?

methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 396.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 54559308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).