2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one

C82H90F3N5O6 — CID 161308241

IUPAC2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1.C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccc2C#N)cn1.C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1
InChIInChI=1S/C28H30F3NO2.C28H30N2O2.C26H30N2O2/c1-16-6-10-23-20(12-16)14-25-26(17(2)34-27(25)33)24(23)11-9-22-8-7-19(15-32-22)18-4-3-5-21(13-18)28(29,30)31;1-17-7-11-24-21(13-17)14-26-27(18(2)32-28(26)31)25(24)12-10-22-9-8-20(16-30-22)23-6-4-3-5-19(23)15-29;1-16-6-10-21-19(13-16)14-23-25(17(2)30-26(23)29)22(21)11-9-20-8-7-18(15-28-20)24-5-3-4-12-27-24/h3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-6,8-10,12,16-18,21,24-27H,7,11,13-14H2,1-2H3;3-5,7-9,11-12,15-17,19,21-23,25H,6,10,13-14H2,1-2H3/b11-9+;12-10+;11-9+/t16-,17-,20+,23-,24+,25-,26+;17-,18-,21+,24-,25+,26-,27+;16-,17-,19+,21-,22+,23-,25+/m111/s1
InChIKeyVINVIMNHXNMUQB-JSFIHSODSA-N
MW1298.64 g/mol
LogP18.32
Rot. Bonds9

About 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one

2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 161308241) has the molecular formula C82H90F3N5O6 and a molecular weight of 1298.64 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID161308241
Molecular FormulaC82H90F3N5O6
Molecular Weight1298.64 g/mol
Exact Mass1297.68
IUPAC Name2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1.C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccc2C#N)cn1.C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1
InChIInChI=1S/C28H30F3NO2.C28H30N2O2.C26H30N2O2/c1-16-6-10-23-20(12-16)14-25-26(17(2)34-27(25)33)24(23)11-9-22-8-7-19(15-32-22)18-4-3-5-21(13-18)28(29,30)31;1-17-7-11-24-21(13-17)14-26-27(18(2)32-28(26)31)25(24)12-10-22-9-8-20(16-30-22)23-6-4-3-5-19(23)15-29;1-16-6-10-21-19(13-16)14-23-25(17(2)30-26(23)29)22(21)11-9-20-8-7-18(15-28-20)24-5-3-4-12-27-24/h3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-6,8-10,12,16-18,21,24-27H,7,11,13-14H2,1-2H3;3-5,7-9,11-12,15-17,19,21-23,25H,6,10,13-14H2,1-2H3/b11-9+;12-10+;11-9+/t16-,17-,20+,23-,24+,25-,26+;17-,18-,21+,24-,25+,26-,27+;16-,17-,19+,21-,22+,23-,25+/m111/s1
InChIKeyVINVIMNHXNMUQB-JSFIHSODSA-N
XLogP18.32
TPSA154.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.64
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (CID 161308241) is 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1.C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccc2C#N)cn1.C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1.
What is the InChIKey of 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is VINVIMNHXNMUQB-JSFIHSODSA-N. The full InChI is InChI=1S/C28H30F3NO2.C28H30N2O2.C26H30N2O2/c1-16-6-10-23-20(12-16)14-25-26(17(2)34-27(25)33)24(23)11-9-22-8-7-19(15-32-22)18-4-3-5-21(13-18)28(29,30)31;1-17-7-11-24-21(13-17)14-26-27(18(2)32-28(26)31)25(24)12-10-22-9-8-20(16-30-22)23-6-4-3-5-19(23)15-29;1-16-6-10-21-19(13-16)14-23-25(17(2)30-26(23)29)22(21)11-9-20-8-7-18(15-28-20)24-5-3-4-12-27-24/h3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-6,8-10,12,16-18,21,24-27H,7,11,13-14H2,1-2H3;3-5,7-9,11-12,15-17,19,21-23,25H,6,10,13-14H2,1-2H3/b11-9+;12-10+;11-9+/t16-,17-,20+,23-,24+,25-,26+;17-,18-,21+,24-,25+,26-,27+;16-,17-,19+,21-,22+,23-,25+/m111/s1.
What are the key properties of 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 1298.64 g/mol, XLogP of 18.32, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 161308241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).