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

C82H91F4N3O6 — CID 159716108

IUPAC(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-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(-c2cccc(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(-c2ccccc2)cn1
InChIInChI=1S/C28H30F3NO2.C27H30FNO2.C27H31NO2/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;1-16-6-10-23-20(12-16)14-25-26(17(2)31-27(25)30)24(23)11-9-22-8-7-19(15-29-22)18-4-3-5-21(28)13-18;1-17-8-12-23-21(14-17)15-25-26(18(2)30-27(25)29)24(23)13-11-22-10-9-20(16-28-22)19-6-4-3-5-7-19/h3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-7,9-11,13,16-18,21,23-26H,8,12,14-15H2,1-2H3/b2*11-9+;13-11+/t2*16-,17-,20+,23-,24+,25-,26+;17-,18-,21+,23-,24+,25-,26+/m111/s1
InChIKeyMZLJWIJTTZJBNZ-LRDGSWSGSA-N
MW1290.64 g/mol
LogP19.19
Rot. Bonds9

About (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-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-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 159716108) has the molecular formula C82H91F4N3O6 and a molecular weight of 1290.64 g/mol. Its IUPAC name is (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID159716108
Molecular FormulaC82H91F4N3O6
Molecular Weight1290.64 g/mol
Exact Mass1289.68
IUPAC Name(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-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(-c2cccc(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(-c2ccccc2)cn1
InChIInChI=1S/C28H30F3NO2.C27H30FNO2.C27H31NO2/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;1-16-6-10-23-20(12-16)14-25-26(17(2)31-27(25)30)24(23)11-9-22-8-7-19(15-29-22)18-4-3-5-21(28)13-18;1-17-8-12-23-21(14-17)15-25-26(18(2)30-27(25)29)24(23)13-11-22-10-9-20(16-28-22)19-6-4-3-5-7-19/h3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-7,9-11,13,16-18,21,23-26H,8,12,14-15H2,1-2H3/b2*11-9+;13-11+/t2*16-,17-,20+,23-,24+,25-,26+;17-,18-,21+,23-,24+,25-,26+/m111/s1
InChIKeyMZLJWIJTTZJBNZ-LRDGSWSGSA-N
XLogP19.19
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.64
LogP ≤ 519.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-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 (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (CID 159716108) is (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-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(-c2cccc(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(-c2ccccc2)cn1.
What is the InChIKey of (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is MZLJWIJTTZJBNZ-LRDGSWSGSA-N. The full InChI is InChI=1S/C28H30F3NO2.C27H30FNO2.C27H31NO2/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;1-16-6-10-23-20(12-16)14-25-26(17(2)31-27(25)30)24(23)11-9-22-8-7-19(15-29-22)18-4-3-5-21(28)13-18;1-17-8-12-23-21(14-17)15-25-26(18(2)30-27(25)29)24(23)13-11-22-10-9-20(16-28-22)19-6-4-3-5-7-19/h3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-5,7-9,11,13,15-17,20,23-26H,6,10,12,14H2,1-2H3;3-7,9-11,13,16-18,21,23-26H,8,12,14-15H2,1-2H3/b2*11-9+;13-11+/t2*16-,17-,20+,23-,24+,25-,26+;17-,18-,21+,23-,24+,25-,26+/m111/s1.
What are the key properties of (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-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-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 1290.64 g/mol, XLogP of 19.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-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;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 159716108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).