(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C25H34FN2O3+ — CID 11870842

IUPAC(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccccc5F)CC4)[C@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/p+1/t16-,18-,21-,22-,23+,25-/m1/s1
InChIKeyDLPGSFRECXFFPX-ZLTIPISJSA-O
MW429.56 g/mol
LogP1.82
Rot. Bonds3

About (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 11870842) has the molecular formula C25H34FN2O3+ and a molecular weight of 429.56 g/mol. Its IUPAC name is (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID11870842
Molecular FormulaC25H34FN2O3+
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccccc5F)CC4)[C@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/p+1/t16-,18-,21-,22-,23+,25-/m1/s1
InChIKeyDLPGSFRECXFFPX-ZLTIPISJSA-O
XLogP1.82
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aS,4R,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11870840
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3950863
(3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131664577
(3R,3aS,4R,4aR,5R,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6351383
(3aS,4S,4aR,5R,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 154808937
[(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium
CID 7002356
(3S,3aS,4R,4aR,5S,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7086980
(3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 129445479
(3S,3aS,4R,4aR,5R,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 40806805
(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51447802
(3aS,4S,4aR,5S,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131664569
(3S,3aR,4S,4aR,5R,9aR)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162968065

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 11870842) is (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccccc5F)CC4)[C@H]3[C@H](O)[C@@]21C.
What is the InChIKey of (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is DLPGSFRECXFFPX-ZLTIPISJSA-O. The full InChI is InChI=1S/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/p+1/t16-,18-,21-,22-,23+,25-/m1/s1.
What are the key properties of (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 429.56 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,4aR,5R,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11870842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).