(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C21H35FO4 — CID 18600720

About (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 18600720) has the molecular formula C21H35FO4 and a molecular weight of 370.51 g/mol. Its IUPAC name is (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

• Compound Name: (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
• PubChem CID: 18600720
• Molecular Formula: C21H35FO4
• Molecular Weight: 370.51 g/mol
• Exact Mass: 370.25
• IUPAC Name: (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
• SMILES: CCCCCC(/C=C/[C@H]1[C@@H]2[C@H](F)C(O)O[C@@H]2C[C@@H]1C)OC1CCCCO1
• InChI: InChI=1S/C21H35FO4/c1-3-4-5-8-15(25-18-9-6-7-12-24-18)10-11-16-14(2)13-17-19(16)20(22)21(23)26-17/h10-11,14-21,23H,3-9,12-13H2,1-2H3/b11-10+/t14-,15?,16+,17+,18?,19-,20-,21?/m0/s1
• InChIKey: ZJTXXQUJLZHWOW-CGVYCZFASA-N
• XLogP: 4.36
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?

The IUPAC name of (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 18600720) is (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

What is the SMILES notation for (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?

The canonical SMILES for (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCCC(/C=C/[C@H]1[C@@H]2[C@H](F)C(O)O[C@@H]2C[C@@H]1C)OC1CCCCO1.

What is the InChIKey of (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?

The InChIKey is ZJTXXQUJLZHWOW-CGVYCZFASA-N. The full InChI is InChI=1S/C21H35FO4/c1-3-4-5-8-15(25-18-9-6-7-12-24-18)10-11-16-14(2)13-17-19(16)20(22)21(23)26-17/h10-11,14-21,23H,3-9,12-13H2,1-2H3/b11-10+/t14-,15?,16+,17+,18?,19-,20-,21?/m0/s1.

What are the key properties of (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?

(3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 370.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 18600720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).