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

C22H32F4O4 — CID 18600716

IUPAC(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C(/C=C/[C@@H]1CC[C@H]2OC(=O)[C@H](F)[C@@H]12)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C22H32F4O4/c1-3-4-12-21(2,22(24,25)26)16(30-17-7-5-6-13-28-17)11-9-14-8-10-15-18(14)19(23)20(27)29-15/h9,11,14-19H,3-8,10,12-13H2,1-2H3/b11-9+/t14-,15+,16?,17?,18-,19+,21?/m0/s1
InChIKeyKEBPZIGTKGAQMG-TVWRVRQFSA-N
MW436.49 g/mol
LogP5.50
Rot. Bonds8

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

(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600716) has the molecular formula C22H32F4O4 and a molecular weight of 436.49 g/mol. Its IUPAC name is (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600716
Molecular FormulaC22H32F4O4
Molecular Weight436.49 g/mol
Exact Mass436.22
IUPAC Name(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C(/C=C/[C@@H]1CC[C@H]2OC(=O)[C@H](F)[C@@H]12)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C22H32F4O4/c1-3-4-12-21(2,22(24,25)26)16(30-17-7-5-6-13-28-17)11-9-14-8-10-15-18(14)19(23)20(27)29-15/h9,11,14-19H,3-8,10,12-13H2,1-2H3/b11-9+/t14-,15+,16?,17?,18-,19+,21?/m0/s1
InChIKeyKEBPZIGTKGAQMG-TVWRVRQFSA-N
XLogP5.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600716) is (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(C(/C=C/[C@@H]1CC[C@H]2OC(=O)[C@H](F)[C@@H]12)OC1CCCCO1)C(F)(F)F.
What is the InChIKey of (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is KEBPZIGTKGAQMG-TVWRVRQFSA-N. The full InChI is InChI=1S/C22H32F4O4/c1-3-4-12-21(2,22(24,25)26)16(30-17-7-5-6-13-28-17)11-9-14-8-10-15-18(14)19(23)20(27)29-15/h9,11,14-19H,3-8,10,12-13H2,1-2H3/b11-9+/t14-,15+,16?,17?,18-,19+,21?/m0/s1.
What are the key properties of (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 436.49 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).