(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid

C23H34F4O4 — CID 70488888

IUPAC(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
SMILESCCCCC(C)([C@H](O)/C=C/[C@@H]1[C@H]2C(F)C(/C=C/CCC(=O)O)O[C@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C23H34F4O4/c1-4-5-12-22(3,23(25,26)27)18(28)11-10-15-14(2)13-17-20(15)21(24)16(31-17)8-6-7-9-19(29)30/h6,8,10-11,14-18,20-21,28H,4-5,7,9,12-13H2,1-3H3,(H,29,30)/b8-6+,11-10+/t14-,15+,16?,17+,18-,20-,21?,22?/m1/s1
InChIKeyAAFFBULJKKNCSC-DVBRLIDKSA-N
MW450.51 g/mol
LogP5.46
Rot. Bonds10

About (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid

(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid (PubChem CID 70488888) has the molecular formula C23H34F4O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
PubChem CID70488888
Molecular FormulaC23H34F4O4
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
SMILESCCCCC(C)([C@H](O)/C=C/[C@@H]1[C@H]2C(F)C(/C=C/CCC(=O)O)O[C@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C23H34F4O4/c1-4-5-12-22(3,23(25,26)27)18(28)11-10-15-14(2)13-17-20(15)21(24)16(31-17)8-6-7-9-19(29)30/h6,8,10-11,14-18,20-21,28H,4-5,7,9,12-13H2,1-3H3,(H,29,30)/b8-6+,11-10+/t14-,15+,16?,17+,18-,20-,21?,22?/m1/s1
InChIKeyAAFFBULJKKNCSC-DVBRLIDKSA-N
XLogP5.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid with MolForge

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Related Compounds

sodium;(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid;hydride
CID 173420258
5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57126396
methyl (E)-5-[(2R,3aR,4R,5R,6aR)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 70489371
(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70488412
(3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54227241
5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
CID 70432441
methyl 5-[(3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70435151
methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 70489642
(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70434968
5-[[(1R,2S,3S,4S)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54203153
sodium;(5Z)-5-[(3aR,4R,6aS)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
CID 173420373
3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid
CID 54253501

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid?
The IUPAC name of (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid (CID 70488888) is (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid.
What is the SMILES notation for (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid?
The canonical SMILES for (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid is CCCCC(C)([C@H](O)/C=C/[C@@H]1[C@H]2C(F)C(/C=C/CCC(=O)O)O[C@H]2C[C@H]1C)C(F)(F)F.
What is the InChIKey of (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid?
The InChIKey is AAFFBULJKKNCSC-DVBRLIDKSA-N. The full InChI is InChI=1S/C23H34F4O4/c1-4-5-12-22(3,23(25,26)27)18(28)11-10-15-14(2)13-17-20(15)21(24)16(31-17)8-6-7-9-19(29)30/h6,8,10-11,14-18,20-21,28H,4-5,7,9,12-13H2,1-3H3,(H,29,30)/b8-6+,11-10+/t14-,15+,16?,17+,18-,20-,21?,22?/m1/s1.
What are the key properties of (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid?
(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid has a molecular weight of 450.51 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid is sourced from PubChem (CID 70488888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).