4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid

C24H32F2O4 — CID 123650695

IUPAC4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1CC[C@@H]2[C@@H](C=CC(F)(F)CCc3ccccc3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C24H32F2O4/c25-24(26,13-11-17-5-2-1-3-6-17)14-12-19-20-10-9-18(7-4-8-23(28)29)16-30-22(20)15-21(19)27/h1-3,5-6,12,14,18-22,27H,4,7-11,13,15-16H2,(H,28,29)/t18-,19+,20+,21+,22-/m0/s1
InChIKeyUNRXLLZEMIYCSS-POHUPDAJSA-N
MW422.51 g/mol
LogP4.86
Rot. Bonds9

About 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid

4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (PubChem CID 123650695) has the molecular formula C24H32F2O4 and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
PubChem CID123650695
Molecular FormulaC24H32F2O4
Molecular Weight422.51 g/mol
Exact Mass422.23
IUPAC Name4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1CC[C@@H]2[C@@H](C=CC(F)(F)CCc3ccccc3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C24H32F2O4/c25-24(26,13-11-17-5-2-1-3-6-17)14-12-19-20-10-9-18(7-4-8-23(28)29)16-30-22(20)15-21(19)27/h1-3,5-6,12,14,18-22,27H,4,7-11,13,15-16H2,(H,28,29)/t18-,19+,20+,21+,22-/m0/s1
InChIKeyUNRXLLZEMIYCSS-POHUPDAJSA-N
XLogP4.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (CID 123650695) is 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The canonical SMILES for 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is O=C(O)CCC[C@H]1CC[C@@H]2[C@@H](C=CC(F)(F)CCc3ccccc3)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The InChIKey is UNRXLLZEMIYCSS-POHUPDAJSA-N. The full InChI is InChI=1S/C24H32F2O4/c25-24(26,13-11-17-5-2-1-3-6-17)14-12-19-20-10-9-18(7-4-8-23(28)29)16-30-22(20)15-21(19)27/h1-3,5-6,12,14,18-22,27H,4,7-11,13,15-16H2,(H,28,29)/t18-,19+,20+,21+,22-/m0/s1.
What are the key properties of 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid has a molecular weight of 422.51 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is sourced from PubChem (CID 123650695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).