(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C22H30F2O4 — CID 66690945

IUPAC(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(F)(F)C(O)C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C22H30F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-10,16-21,25-26H,2-3,11-14H2,1H3/t16-,17-,18-,19+,20?,21?/m1/s1
InChIKeySZNXEXZDROGAOJ-PAVKGVHNSA-N
MW396.47 g/mol
LogP4.06
Rot. Bonds9

About (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 66690945) has the molecular formula C22H30F2O4 and a molecular weight of 396.47 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID66690945
Molecular FormulaC22H30F2O4
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(F)(F)C(O)C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C22H30F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-10,16-21,25-26H,2-3,11-14H2,1H3/t16-,17-,18-,19+,20?,21?/m1/s1
InChIKeySZNXEXZDROGAOJ-PAVKGVHNSA-N
XLogP4.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-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 (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 66690945) is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(F)(F)C(O)C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is SZNXEXZDROGAOJ-PAVKGVHNSA-N. The full InChI is InChI=1S/C22H30F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-10,16-21,25-26H,2-3,11-14H2,1H3/t16-,17-,18-,19+,20?,21?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 396.47 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 66690945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).