[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate

C31H29F3O6 — CID 71622287

IUPAC[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C(O[C@@H]1C[C@@H]2OC(O)C[C@@H]2[C@H]1/C=C/[C@@H](O)COc1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H29F3O6/c32-31(33,34)22-10-13-24(14-11-22)38-18-23(35)12-15-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-15,23,25-29,35-36H,16-18H2/b15-12+/t23-,25-,26-,27-,28+,29?/m1/s1
InChIKeyJVFNBIYFSLKJPM-JLARPAEASA-N
MW554.56 g/mol
LogP5.64
Rot. Bonds8

About [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 71622287) has the molecular formula C31H29F3O6 and a molecular weight of 554.56 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID71622287
Molecular FormulaC31H29F3O6
Molecular Weight554.56 g/mol
Exact Mass554.19
IUPAC Name[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C(O[C@@H]1C[C@@H]2OC(O)C[C@@H]2[C@H]1/C=C/[C@@H](O)COc1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H29F3O6/c32-31(33,34)22-10-13-24(14-11-22)38-18-23(35)12-15-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-15,23,25-29,35-36H,16-18H2/b15-12+/t23-,25-,26-,27-,28+,29?/m1/s1
InChIKeyJVFNBIYFSLKJPM-JLARPAEASA-N
XLogP5.64
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 71622287) is [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate is O=C(O[C@@H]1C[C@@H]2OC(O)C[C@@H]2[C@H]1/C=C/[C@@H](O)COc1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is JVFNBIYFSLKJPM-JLARPAEASA-N. The full InChI is InChI=1S/C31H29F3O6/c32-31(33,34)22-10-13-24(14-11-22)38-18-23(35)12-15-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-15,23,25-29,35-36H,16-18H2/b15-12+/t23-,25-,26-,27-,28+,29?/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 554.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 71622287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).