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

C26H40F2O6 — CID 18600698

IUPAC(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(=O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C26H40F2O6/c1-3-4-13-26(2,28)20(34-22-10-6-8-15-31-22)12-11-17-18(32-21-9-5-7-14-30-21)16-19-23(17)24(27)25(29)33-19/h11-12,17-24H,3-10,13-16H2,1-2H3/b12-11+/t17-,18+,19-,20?,21?,22?,23+,24-,26?/m1/s1
InChIKeyXLXALYCMXYYNPM-BCVFFBPJSA-N
MW486.60 g/mol
LogP5.18
Rot. Bonds10

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

(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600698) has the molecular formula C26H40F2O6 and a molecular weight of 486.60 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600698
Molecular FormulaC26H40F2O6
Molecular Weight486.60 g/mol
Exact Mass486.28
IUPAC Name(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(=O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C26H40F2O6/c1-3-4-13-26(2,28)20(34-22-10-6-8-15-31-22)12-11-17-18(32-21-9-5-7-14-30-21)16-19-23(17)24(27)25(29)33-19/h11-12,17-24H,3-10,13-16H2,1-2H3/b12-11+/t17-,18+,19-,20?,21?,22?,23+,24-,26?/m1/s1
InChIKeyXLXALYCMXYYNPM-BCVFFBPJSA-N
XLogP5.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-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 (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600698) is (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(=O)[C@@H]2F)OC1CCCCO1.
What is the InChIKey of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XLXALYCMXYYNPM-BCVFFBPJSA-N. The full InChI is InChI=1S/C26H40F2O6/c1-3-4-13-26(2,28)20(34-22-10-6-8-15-31-22)12-11-17-18(32-21-9-5-7-14-30-21)16-19-23(17)24(27)25(29)33-19/h11-12,17-24H,3-10,13-16H2,1-2H3/b12-11+/t17-,18+,19-,20?,21?,22?,23+,24-,26?/m1/s1.
What are the key properties of (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 486.60 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).