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

C26H34F3N2O3+ — CID 1403559

IUPAC(3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-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(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C
InChIInChI=1S/C26H33F3N2O3/c1-16-5-3-6-17-14-21-22(23(32)25(16,17)2)20(24(33)34-21)15-30-9-11-31(12-10-30)19-8-4-7-18(13-19)26(27,28)29/h4,6-8,13,16,20-23,32H,3,5,9-12,14-15H2,1-2H3/p+1/t16-,20-,21+,22+,23+,25+/m0/s1
InChIKeyACXRFOZINXTJCC-NMZOIUEUSA-O
MW479.56 g/mol
LogP2.70
Rot. Bonds3

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

(3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 1403559) has the molecular formula C26H34F3N2O3+ and a molecular weight of 479.56 g/mol. Its IUPAC name is (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID1403559
Molecular FormulaC26H34F3N2O3+
Molecular Weight479.56 g/mol
Exact Mass479.25
IUPAC Name(3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-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(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C
InChIInChI=1S/C26H33F3N2O3/c1-16-5-3-6-17-14-21-22(23(32)25(16,17)2)20(24(33)34-21)15-30-9-11-31(12-10-30)19-8-4-7-18(13-19)26(27,28)29/h4,6-8,13,16,20-23,32H,3,5,9-12,14-15H2,1-2H3/p+1/t16-,20-,21+,22+,23+,25+/m0/s1
InChIKeyACXRFOZINXTJCC-NMZOIUEUSA-O
XLogP2.70
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3r,3Ar,4s,4ar,5s,9ar)-4-hydroxy-4a,5-dimethyl-3-{[4-(4-fluorophenyl)-piperazino]methyl}-3a,4,4a,5,6,7,9,9a-octahydronaphtho [2,3-b]furan-2(3h)-one
CID 134822471
(3S,3aS,4S,4aR,5S,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396986
(3S,3aR,5S,8aR,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397109
(3S,3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16397979
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16398197
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)-3,3a,8,8a,9,9a-hexahydronaphtho[2,3-b]furan-2(7H)-one hydrochloride
CID 16398324
4a-Hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3632375
(3R,3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 1403393
(3R,3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 1403394
(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1403556
(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1403558
(3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1403560

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 1403559) is (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-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(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C.
What is the InChIKey of (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is ACXRFOZINXTJCC-NMZOIUEUSA-O. The full InChI is InChI=1S/C26H33F3N2O3/c1-16-5-3-6-17-14-21-22(23(32)25(16,17)2)20(24(33)34-21)15-30-9-11-31(12-10-30)19-8-4-7-18(13-19)26(27,28)29/h4,6-8,13,16,20-23,32H,3,5,9-12,14-15H2,1-2H3/p+1/t16-,20-,21+,22+,23+,25+/m0/s1.
What are the key properties of (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 479.56 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 1403559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).