(5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid

C20H28F4O5 — CID 6450073

IUPAC(5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C2C/C(=C/CCC(F)(F)C(=O)O)O[C@@H]2C(F)(F)[C@H]1O
InChIInChI=1S/C20H28F4O5/c1-2-3-4-6-12(25)8-9-14-15-11-13(7-5-10-19(21,22)18(27)28)29-17(15)20(23,24)16(14)26/h7-9,12,14-17,25-26H,2-6,10-11H2,1H3,(H,27,28)/b9-8+,13-7-/t12-,14+,15?,16-,17-/m0/s1
InChIKeyRSBOMICMKIYLBG-QFGDKWKESA-N
MW424.43 g/mol
LogP3.90
Rot. Bonds10

About (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid

(5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid (PubChem CID 6450073) has the molecular formula C20H28F4O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid
PubChem CID6450073
Molecular FormulaC20H28F4O5
Molecular Weight424.43 g/mol
Exact Mass424.19
IUPAC Name(5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C2C/C(=C/CCC(F)(F)C(=O)O)O[C@@H]2C(F)(F)[C@H]1O
InChIInChI=1S/C20H28F4O5/c1-2-3-4-6-12(25)8-9-14-15-11-13(7-5-10-19(21,22)18(27)28)29-17(15)20(23,24)16(14)26/h7-9,12,14-17,25-26H,2-6,10-11H2,1H3,(H,27,28)/b9-8+,13-7-/t12-,14+,15?,16-,17-/m0/s1
InChIKeyRSBOMICMKIYLBG-QFGDKWKESA-N
XLogP3.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid?
The IUPAC name of (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid (CID 6450073) is (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid.
What is the SMILES notation for (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid?
The canonical SMILES for (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C2C/C(=C/CCC(F)(F)C(=O)O)O[C@@H]2C(F)(F)[C@H]1O.
What is the InChIKey of (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid?
The InChIKey is RSBOMICMKIYLBG-QFGDKWKESA-N. The full InChI is InChI=1S/C20H28F4O5/c1-2-3-4-6-12(25)8-9-14-15-11-13(7-5-10-19(21,22)18(27)28)29-17(15)20(23,24)16(14)26/h7-9,12,14-17,25-26H,2-6,10-11H2,1H3,(H,27,28)/b9-8+,13-7-/t12-,14+,15?,16-,17-/m0/s1.
What are the key properties of (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid?
(5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid has a molecular weight of 424.43 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4R,5S,6aS)-6,6-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-ylidene]-2,2-difluoropentanoic acid is sourced from PubChem (CID 6450073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).