[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C25H23F3O6 — CID 91289660

IUPAC[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](C=C[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C25H23F3O6/c26-25(27,28)16-7-4-8-18(11-16)32-14-17(29)9-10-19-20-12-23(30)33-22(20)13-21(19)34-24(31)15-5-2-1-3-6-15/h1-11,17,19-22,29H,12-14H2/t17-,19-,20-,21-,22+/m1/s1
InChIKeyBOPAZWARAJOEKA-FYKMYLNBSA-N
MW476.45 g/mol
LogP4.18
Rot. Bonds7

About [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 91289660) has the molecular formula C25H23F3O6 and a molecular weight of 476.45 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID91289660
Molecular FormulaC25H23F3O6
Molecular Weight476.45 g/mol
Exact Mass476.14
IUPAC Name[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](C=C[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C25H23F3O6/c26-25(27,28)16-7-4-8-18(11-16)32-14-17(29)9-10-19-20-12-23(30)33-22(20)13-21(19)34-24(31)15-5-2-1-3-6-15/h1-11,17,19-22,29H,12-14H2/t17-,19-,20-,21-,22+/m1/s1
InChIKeyBOPAZWARAJOEKA-FYKMYLNBSA-N
XLogP4.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Related Compounds

[(3aS,4S,5S,6aR)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 156597023
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57367197
[2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 23448299
(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium
CID 163612982
[(3aS,4R,5S,6aS)-4-[(Z,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 129438129
(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 90858086
[(5R)-4-(3-hydroxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91592167
[(5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 143288527
[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88699255
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 91289660) is [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1C[C@@H]2[C@@H](C=C[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is BOPAZWARAJOEKA-FYKMYLNBSA-N. The full InChI is InChI=1S/C25H23F3O6/c26-25(27,28)16-7-4-8-18(11-16)32-14-17(29)9-10-19-20-12-23(30)33-22(20)13-21(19)34-24(31)15-5-2-1-3-6-15/h1-11,17,19-22,29H,12-14H2/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 476.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 91289660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).