(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

C25H39F3O6 — CID 18600693

IUPAC(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
SMILESCCCCC(F)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C25H39F3O6/c1-2-3-12-25(27,28)19(34-21-9-5-7-14-31-21)11-10-16-17(32-20-8-4-6-13-30-20)15-18-22(16)23(26)24(29)33-18/h10-11,16-24,29H,2-9,12-15H2,1H3/b11-10+/t16-,17+,18-,19?,20?,21?,22+,23-,24?/m1/s1
InChIKeyAOZRJTGOLXIWPI-RBOJNGHZSA-N
MW492.58 g/mol
LogP4.88
Rot. Bonds10

About (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

(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 (PubChem CID 18600693) has the molecular formula C25H39F3O6 and a molecular weight of 492.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18600693
Molecular FormulaC25H39F3O6
Molecular Weight492.58 g/mol
Exact Mass492.27
IUPAC Name(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
SMILESCCCCC(F)(F)C(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(O)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C25H39F3O6/c1-2-3-12-25(27,28)19(34-21-9-5-7-14-31-21)11-10-16-17(32-20-8-4-6-13-30-20)15-18-22(16)23(26)24(29)33-18/h10-11,16-24,29H,2-9,12-15H2,1H3/b11-10+/t16-,17+,18-,19?,20?,21?,22+,23-,24?/m1/s1
InChIKeyAOZRJTGOLXIWPI-RBOJNGHZSA-N
XLogP4.88
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.88
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC(F)(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)-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?
The InChIKey is AOZRJTGOLXIWPI-RBOJNGHZSA-N. The full InChI is InChI=1S/C25H39F3O6/c1-2-3-12-25(27,28)19(34-21-9-5-7-14-31-21)11-10-16-17(32-20-8-4-6-13-30-20)15-18-22(16)23(26)24(29)33-18/h10-11,16-24,29H,2-9,12-15H2,1H3/b11-10+/t16-,17+,18-,19?,20?,21?,22+,23-,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.58 g/mol, XLogP of 4.88, 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)-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 is sourced from PubChem (CID 18600693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).