(3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C21H34F2O4 — CID 54239125

IUPAC(3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(F)C(C=C[C@@H]1CC[C@H]2OC(O)[C@H](F)[C@@H]12)OC1CCCCO1
InChIInChI=1S/C21H34F2O4/c1-3-4-12-21(2,23)16(27-17-7-5-6-13-25-17)11-9-14-8-10-15-18(14)19(22)20(24)26-15/h9,11,14-20,24H,3-8,10,12-13H2,1-2H3/t14-,15+,16?,17?,18-,19+,20?,21?/m0/s1
InChIKeyQOTDPVIFYCCHNY-UWJCHETQSA-N
MW388.50 g/mol
LogP4.45
Rot. Bonds8

About (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 54239125) has the molecular formula C21H34F2O4 and a molecular weight of 388.50 g/mol. Its IUPAC name is (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID54239125
Molecular FormulaC21H34F2O4
Molecular Weight388.50 g/mol
Exact Mass388.24
IUPAC Name(3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(F)C(C=C[C@@H]1CC[C@H]2OC(O)[C@H](F)[C@@H]12)OC1CCCCO1
InChIInChI=1S/C21H34F2O4/c1-3-4-12-21(2,23)16(27-17-7-5-6-13-25-17)11-9-14-8-10-15-18(14)19(22)20(24)26-15/h9,11,14-20,24H,3-8,10,12-13H2,1-2H3/t14-,15+,16?,17?,18-,19+,20?,21?/m0/s1
InChIKeyQOTDPVIFYCCHNY-UWJCHETQSA-N
XLogP4.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol
CID 12796362
4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 13245346
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600690
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600691
(3R,3aS,4S,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600693
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600695
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600696
(3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600699
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600701
(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600712
(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600713
(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-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600715

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 54239125) is (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(F)C(C=C[C@@H]1CC[C@H]2OC(O)[C@H](F)[C@@H]12)OC1CCCCO1.
What is the InChIKey of (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is QOTDPVIFYCCHNY-UWJCHETQSA-N. The full InChI is InChI=1S/C21H34F2O4/c1-3-4-12-21(2,23)16(27-17-7-5-6-13-25-17)11-9-14-8-10-15-18(14)19(22)20(24)26-15/h9,11,14-20,24H,3-8,10,12-13H2,1-2H3/t14-,15+,16?,17?,18-,19+,20?,21?/m0/s1.
What are the key properties of (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 388.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,6aR)-3-fluoro-4-[4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 54239125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).