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

C22H37FO4 — CID 70526343

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

(4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 70526343) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is (4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

• Compound Name: (4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
• PubChem CID: 70526343
• Molecular Formula: C22H37FO4
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.27
• IUPAC Name: (4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
• SMILES: CCCCC(C)(F)C/C=C/C12CC(O)OC1(C)CC[C@@H]2OC1CCCCO1
• InChI: InChI=1S/C22H37FO4/c1-4-5-11-20(2,23)12-8-13-22-16-18(24)27-21(22,3)14-10-17(22)26-19-9-6-7-15-25-19/h8,13,17-19,24H,4-7,9-12,14-16H2,1-3H3/b13-8+/t17-,18?,19?,20?,21?,22?/m0/s1
• InChIKey: QMTIVBPAFYIJLE-JDWYFXFBSA-N
• XLogP: 5.04
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?

The IUPAC name of (4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol (CID 70526343) is (4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol.

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

The canonical SMILES for (4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(F)C/C=C/C12CC(O)OC1(C)CC[C@@H]2OC1CCCCO1.

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

The InChIKey is QMTIVBPAFYIJLE-JDWYFXFBSA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-11-20(2,23)12-8-13-22-16-18(24)27-21(22,3)14-10-17(22)26-19-9-6-7-15-25-19/h8,13,17-19,24H,4-7,9-12,14-16H2,1-3H3/b13-8+/t17-,18?,19?,20?,21?,22?/m0/s1.

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

(4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 384.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 70526343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).