(3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H33FO4 — CID 70526168

About (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70526168) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 70526168
• Molecular Formula: C21H33FO4
• Molecular Weight: 368.49 g/mol
• Exact Mass: 368.24
• IUPAC Name: (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCCC(F)CC=C(OC1CCCCO1)[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C
• InChI: InChI=1S/C21H33FO4/c1-3-4-7-15(22)9-10-17(26-20-8-5-6-11-24-20)21-14(2)12-18-16(21)13-19(23)25-18/h10,14-16,18,20-21H,3-9,11-13H2,1-2H3/t14-,15?,16+,18-,20?,21+/m1/s1
• InChIKey: RXRBRADBHITABN-PRAPWDLNSA-N
• XLogP: 4.92
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.49
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70526168) is (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)CC=C(OC1CCCCO1)[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C.

What is the InChIKey of (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is RXRBRADBHITABN-PRAPWDLNSA-N. The full InChI is InChI=1S/C21H33FO4/c1-3-4-7-15(22)9-10-17(26-20-8-5-6-11-24-20)21-14(2)12-18-16(21)13-19(23)25-18/h10,14-16,18,20-21H,3-9,11-13H2,1-2H3/t14-,15?,16+,18-,20?,21+/m1/s1.

What are the key properties of (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

(3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 368.49 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70526168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).