(1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid

C57H58F6N2O7 — CID 91357080

IUPAC(1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid
SMILESCC(=O)[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]1OC(=O)[C@@H]2C[C@@H]3C[C@H](C(=O)O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIInChI=1S/C29H30F3NO3.C28H28F3NO4/c1-16(34)18-7-10-24-21(12-18)14-26-27(17(2)36-28(26)35)25(24)11-9-23-8-6-20(15-33-23)19-4-3-5-22(13-19)29(30,31)32;1-15-25-23(22-9-6-17(26(33)34)11-19(22)13-24(25)27(35)36-15)10-8-21-7-5-18(14-32-21)16-3-2-4-20(12-16)28(29,30)31/h3-6,8-9,11,13,15,17-18,21,24-27H,7,10,12,14H2,1-2H3;2-5,7-8,10,12,14-15,17,19,22-25H,6,9,11,13H2,1H3,(H,33,34)/b11-9+;10-8+/t17-,18-,21+,24-,25+,26-,27+;15-,17-,19+,22-,23+,24-,25+/m11/s1
InChIKeyMONGRYRGGHINDE-VMQDDKJGSA-N
MW997.09 g/mol
LogP12.69
Rot. Bonds8

About (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid

(1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid (PubChem CID 91357080) has the molecular formula C57H58F6N2O7 and a molecular weight of 997.09 g/mol. Its IUPAC name is (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid
PubChem CID91357080
Molecular FormulaC57H58F6N2O7
Molecular Weight997.09 g/mol
Exact Mass996.41
IUPAC Name(1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid
SMILESCC(=O)[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]1OC(=O)[C@@H]2C[C@@H]3C[C@H](C(=O)O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIInChI=1S/C29H30F3NO3.C28H28F3NO4/c1-16(34)18-7-10-24-21(12-18)14-26-27(17(2)36-28(26)35)25(24)11-9-23-8-6-20(15-33-23)19-4-3-5-22(13-19)29(30,31)32;1-15-25-23(22-9-6-17(26(33)34)11-19(22)13-24(25)27(35)36-15)10-8-21-7-5-18(14-32-21)16-3-2-4-20(12-16)28(29,30)31/h3-6,8-9,11,13,15,17-18,21,24-27H,7,10,12,14H2,1-2H3;2-5,7-8,10,12,14-15,17,19,22-25H,6,9,11,13H2,1H3,(H,33,34)/b11-9+;10-8+/t17-,18-,21+,24-,25+,26-,27+;15-,17-,19+,22-,23+,24-,25+/m11/s1
InChIKeyMONGRYRGGHINDE-VMQDDKJGSA-N
XLogP12.69
TPSA132.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.09
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid?
The IUPAC name of (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid (CID 91357080) is (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid.
What is the SMILES notation for (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid?
The canonical SMILES for (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid is CC(=O)[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]1OC(=O)[C@@H]2C[C@@H]3C[C@H](C(=O)O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12.
What is the InChIKey of (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid?
The InChIKey is MONGRYRGGHINDE-VMQDDKJGSA-N. The full InChI is InChI=1S/C29H30F3NO3.C28H28F3NO4/c1-16(34)18-7-10-24-21(12-18)14-26-27(17(2)36-28(26)35)25(24)11-9-23-8-6-20(15-33-23)19-4-3-5-22(13-19)29(30,31)32;1-15-25-23(22-9-6-17(26(33)34)11-19(22)13-24(25)27(35)36-15)10-8-21-7-5-18(14-32-21)16-3-2-4-20(12-16)28(29,30)31/h3-6,8-9,11,13,15,17-18,21,24-27H,7,10,12,14H2,1-2H3;2-5,7-8,10,12,14-15,17,19,22-25H,6,9,11,13H2,1H3,(H,33,34)/b11-9+;10-8+/t17-,18-,21+,24-,25+,26-,27+;15-,17-,19+,22-,23+,24-,25+/m11/s1.
What are the key properties of (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid?
(1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid has a molecular weight of 997.09 g/mol, XLogP of 12.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-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)-1-methyl-3-oxo-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-6-carboxylic acid is sourced from PubChem (CID 91357080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).