(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C34H36F2O9 — CID 160582819

IUPAC(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)COc1ccccc1.O=C1C[C@@H]2[C@@H](/C=C/C(F)(F)COc3ccccc3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C17H18F2O4.C17H18O5/c18-17(19,10-22-11-4-2-1-3-5-11)7-6-12-13-8-16(21)23-15(13)9-14(12)20;18-11(10-21-12-4-2-1-3-5-12)6-7-13-14-8-17(20)22-16(14)9-15(13)19/h1-7,12-15,20H,8-10H2;1-7,13-16,19H,8-10H2/b2*7-6+/t12-,13-,14-,15+;13-,14-,15-,16+/m11/s1
InChIKeyRBZVNHYLOXOHSB-KRSNSIBISA-N
MW626.65 g/mol
LogP4.07
Rot. Bonds10

About (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 160582819) has the molecular formula C34H36F2O9 and a molecular weight of 626.65 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID160582819
Molecular FormulaC34H36F2O9
Molecular Weight626.65 g/mol
Exact Mass626.23
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)COc1ccccc1.O=C1C[C@@H]2[C@@H](/C=C/C(F)(F)COc3ccccc3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C17H18F2O4.C17H18O5/c18-17(19,10-22-11-4-2-1-3-5-11)7-6-12-13-8-16(21)23-15(13)9-14(12)20;18-11(10-21-12-4-2-1-3-5-12)6-7-13-14-8-17(20)22-16(14)9-15(13)19/h1-7,12-15,20H,8-10H2;1-7,13-16,19H,8-10H2/b2*7-6+/t12-,13-,14-,15+;13-,14-,15-,16+/m11/s1
InChIKeyRBZVNHYLOXOHSB-KRSNSIBISA-N
XLogP4.07
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.65
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 160582819) is (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)COc1ccccc1.O=C1C[C@@H]2[C@@H](/C=C/C(F)(F)COc3ccccc3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RBZVNHYLOXOHSB-KRSNSIBISA-N. The full InChI is InChI=1S/C17H18F2O4.C17H18O5/c18-17(19,10-22-11-4-2-1-3-5-11)7-6-12-13-8-16(21)23-15(13)9-14(12)20;18-11(10-21-12-4-2-1-3-5-12)6-7-13-14-8-17(20)22-16(14)9-15(13)19/h1-7,12-15,20H,8-10H2;1-7,13-16,19H,8-10H2/b2*7-6+/t12-,13-,14-,15+;13-,14-,15-,16+/m11/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 626.65 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 160582819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).