(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

C22H36F2O4 — CID 18600696

IUPAC(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
SMILESCCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C22H36F2O4/c1-4-5-11-22(3,24)17(28-18-8-6-7-12-26-18)10-9-15-14(2)13-16-19(15)20(23)21(25)27-16/h9-10,14-21,25H,4-8,11-13H2,1-3H3/b10-9+/t14-,15+,16+,17?,18?,19-,20+,21?,22?/m0/s1
InChIKeyZEIRFPFIUURSHU-CPQKBKFGSA-N
MW402.52 g/mol
LogP4.70
Rot. Bonds8

About (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

(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 (PubChem CID 18600696) has the molecular formula C22H36F2O4 and a molecular weight of 402.52 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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID18600696
Molecular FormulaC22H36F2O4
Molecular Weight402.52 g/mol
Exact Mass402.26
IUPAC Name(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
SMILESCCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C22H36F2O4/c1-4-5-11-22(3,24)17(28-18-8-6-7-12-26-18)10-9-15-14(2)13-16-19(15)20(23)21(25)27-16/h9-10,14-21,25H,4-8,11-13H2,1-3H3/b10-9+/t14-,15+,16+,17?,18?,19-,20+,21?,22?/m0/s1
InChIKeyZEIRFPFIUURSHU-CPQKBKFGSA-N
XLogP4.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol 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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 18600696) is (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.
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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is ZEIRFPFIUURSHU-CPQKBKFGSA-N. The full InChI is InChI=1S/C22H36F2O4/c1-4-5-11-22(3,24)17(28-18-8-6-7-12-26-18)10-9-15-14(2)13-16-19(15)20(23)21(25)27-16/h9-10,14-21,25H,4-8,11-13H2,1-3H3/b10-9+/t14-,15+,16+,17?,18?,19-,20+,21?,22?/m0/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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(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 has a molecular weight of 402.52 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 18600696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).