(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

C25H40F2O6 — CID 18600690

IUPAC(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
SMILESCCCCC(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C25H40F2O6/c1-2-3-8-17(26)18(31-21-9-4-6-13-29-21)12-11-16-19(32-22-10-5-7-14-30-22)15-20-23(16)24(27)25(28)33-20/h11-12,16-25,28H,2-10,13-15H2,1H3/b12-11+/t16-,17?,18?,19+,20-,21?,22?,23+,24-,25?/m1/s1
InChIKeyQRBPBHPZYFLGSC-BHWGVMFCSA-N
MW474.59 g/mol
LogP4.59
Rot. Bonds10

About (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

(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 (PubChem CID 18600690) has the molecular formula C25H40F2O6 and a molecular weight of 474.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18600690
Molecular FormulaC25H40F2O6
Molecular Weight474.59 g/mol
Exact Mass474.28
IUPAC Name(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
SMILESCCCCC(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C25H40F2O6/c1-2-3-8-17(26)18(31-21-9-4-6-13-29-21)12-11-16-19(32-22-10-5-7-14-30-22)15-20-23(16)24(27)25(28)33-20/h11-12,16-25,28H,2-10,13-15H2,1H3/b12-11+/t16-,17?,18?,19+,20-,21?,22?,23+,24-,25?/m1/s1
InChIKeyQRBPBHPZYFLGSC-BHWGVMFCSA-N
XLogP4.59
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
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-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-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-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-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-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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC(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-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is QRBPBHPZYFLGSC-BHWGVMFCSA-N. The full InChI is InChI=1S/C25H40F2O6/c1-2-3-8-17(26)18(31-21-9-4-6-13-29-21)12-11-16-19(32-22-10-5-7-14-30-22)15-20-23(16)24(27)25(28)33-20/h11-12,16-25,28H,2-10,13-15H2,1H3/b12-11+/t16-,17?,18?,19+,20-,21?,22?,23+,24-,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.59 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 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-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 18600690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).