(1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione

C39H54F2N2O7 — CID 129190747

About (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione

(1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione (PubChem CID 129190747) has the molecular formula C39H54F2N2O7 and a molecular weight of 700.86 g/mol. Its IUPAC name is (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione.

Molecular Properties

• Compound Name: (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione
• PubChem CID: 129190747
• Molecular Formula: C39H54F2N2O7
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.39
• IUPAC Name: (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione
• SMILES: C=C1CC[C@H]2C(CN3CCC(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@]21CC[C@@](O)(CO)[C@@H]2[C@H]3OC(=O)C(CN4CCC(F)CC4)[C@@H]3CCC(=C)[C@@H]21
• InChI: InChI=1S/C39H54F2N2O7/c1-21-3-5-25-28(18-42-13-7-23(40)8-14-42)36(46)49-34(25)32-27(21)17-30(45)39(32)12-11-38(48,20-44)33-31(39)22(2)4-6-26-29(37(47)50-35(26)33)19-43-15-9-24(41)10-16-43/h23-29,31-35,44,48H,1-20H2/t25-,26-,27-,28?,29?,31-,32-,33-,34-,35-,38+,39-/m0/s1
• InChIKey: NJTWTIDXKYUGDE-PIWZYKEPSA-N
• XLogP: 3.81
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione?

The IUPAC name of (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione (CID 129190747) is (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione.

What is the SMILES notation for (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione?

The canonical SMILES for (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione is C=C1CC[C@H]2C(CN3CCC(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@]21CC[C@@](O)(CO)[C@@H]2[C@H]3OC(=O)C(CN4CCC(F)CC4)[C@@H]3CCC(=C)[C@@H]21.

What is the InChIKey of (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione?

The InChIKey is NJTWTIDXKYUGDE-PIWZYKEPSA-N. The full InChI is InChI=1S/C39H54F2N2O7/c1-21-3-5-25-28(18-42-13-7-23(40)8-14-42)36(46)49-34(25)32-27(21)17-30(45)39(32)12-11-38(48,20-44)33-31(39)22(2)4-6-26-29(37(47)50-35(26)33)19-43-15-9-24(41)10-16-43/h23-29,31-35,44,48H,1-20H2/t25-,26-,27-,28?,29?,31-,32-,33-,34-,35-,38+,39-/m0/s1.

What are the key properties of (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione?

(1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione has a molecular weight of 700.86 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3aS,6'S,6aR,9S,9aR,9bS,10'R,14'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-14'-hydroxy-14'-(hydroxymethyl)-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,11'-3-oxatricyclo[8.4.0.02,6]tetradecane]-2,4',8-trione is sourced from PubChem (CID 129190747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).