[(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C26H26F2O5 — CID 164675602

IUPAC[(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](CCC(=O)C(F)(F)CCc3ccccc3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C26H26F2O5/c27-26(28,14-13-17-7-3-1-4-8-17)23(29)12-11-19-20-15-24(30)32-22(20)16-21(19)33-25(31)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t19-,20-,21-,22+/m1/s1
InChIKeySVGNZKDLQVKMHT-YSFYHYPLSA-N
MW456.49 g/mol
LogP4.78
Rot. Bonds9

About [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 164675602) has the molecular formula C26H26F2O5 and a molecular weight of 456.49 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID164675602
Molecular FormulaC26H26F2O5
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC Name[(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](CCC(=O)C(F)(F)CCc3ccccc3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C26H26F2O5/c27-26(28,14-13-17-7-3-1-4-8-17)23(29)12-11-19-20-15-24(30)32-22(20)16-21(19)33-25(31)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t19-,20-,21-,22+/m1/s1
InChIKeySVGNZKDLQVKMHT-YSFYHYPLSA-N
XLogP4.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 164675602) is [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-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-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1C[C@@H]2[C@@H](CCC(=O)C(F)(F)CCc3ccccc3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is SVGNZKDLQVKMHT-YSFYHYPLSA-N. The full InChI is InChI=1S/C26H26F2O5/c27-26(28,14-13-17-7-3-1-4-8-17)23(29)12-11-19-20-15-24(30)32-22(20)16-21(19)33-25(31)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t19-,20-,21-,22+/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 456.49 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 164675602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).