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

C22H35FO4 — CID 18600707

IUPAC(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)[C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1C)OC1CCCCO1
InChIInChI=1S/C22H35FO4/c1-4-5-11-22(3,23)19(27-21-8-6-7-12-25-21)10-9-16-15(2)13-18-17(16)14-20(24)26-18/h9-10,15-19,21H,4-8,11-14H2,1-3H3/b10-9+/t15-,16+,17-,18+,19+,21?,22?/m0/s1
InChIKeyHEKFLAKGOFQKGB-CQHPJNNOSA-N
MW382.52 g/mol
LogP4.96
Rot. Bonds8

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

(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600707) has the molecular formula C22H35FO4 and a molecular weight of 382.52 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600707
Molecular FormulaC22H35FO4
Molecular Weight382.52 g/mol
Exact Mass382.25
IUPAC Name(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)[C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1C)OC1CCCCO1
InChIInChI=1S/C22H35FO4/c1-4-5-11-22(3,23)19(27-21-8-6-7-12-25-21)10-9-16-15(2)13-18-17(16)14-20(24)26-18/h9-10,15-19,21H,4-8,11-14H2,1-3H3/b10-9+/t15-,16+,17-,18+,19+,21?,22?/m0/s1
InChIKeyHEKFLAKGOFQKGB-CQHPJNNOSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600707) is (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(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 (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(F)[C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1C)OC1CCCCO1.
What is the InChIKey of (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HEKFLAKGOFQKGB-CQHPJNNOSA-N. The full InChI is InChI=1S/C22H35FO4/c1-4-5-11-22(3,23)19(27-21-8-6-7-12-25-21)10-9-16-15(2)13-18-17(16)14-20(24)26-18/h9-10,15-19,21H,4-8,11-14H2,1-3H3/b10-9+/t15-,16+,17-,18+,19+,21?,22?/m0/s1.
What are the key properties of (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 382.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).