bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione

C81H82F9N3O9 — CID 159481197

About bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione

bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione (PubChem CID 159481197) has the molecular formula C81H82F9N3O9 and a molecular weight of 1412.54 g/mol. Its IUPAC name is bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione.

Molecular Properties

• Compound Name: bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione
• PubChem CID: 159481197
• Molecular Formula: C81H82F9N3O9
• Molecular Weight: 1412.54 g/mol
• Exact Mass: 1411.59
• IUPAC Name: bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione
• SMILES: CC1OC(=O)C2CC3CCC(=O)CC3[C@@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12.CC1OC(=O)C2CC3CCC(O)CC3[C@@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12.CC1OC(=O)C2CC3CCC(O)CC3[C@@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12
• InChI: InChI=1S/2C27H28F3NO3.C27H26F3NO3/c3*1-15-25-22(23-13-21(32)9-6-17(23)12-24(25)26(33)34-15)10-8-20-7-5-18(14-31-20)16-3-2-4-19(11-16)27(28,29)30/h2*2-5,7-8,10-11,14-15,17,21-25,32H,6,9,12-13H2,1H3;2-5,7-8,10-11,14-15,17,22-25H,6,9,12-13H2,1H3/b3*10-8+/t2*15?,17?,21?,22-,23?,24?,25?;15?,17?,22-,23?,24?,25?/m111/s1
• InChIKey: LXAFZDLCCYXQBI-CUDKNKBOSA-N
• XLogP: 17.47
• TPSA: 175.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.54
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione?

The IUPAC name of bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione (CID 159481197) is bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione.

What is the SMILES notation for bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione?

The canonical SMILES for bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione is CC1OC(=O)C2CC3CCC(=O)CC3[C@@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12.CC1OC(=O)C2CC3CCC(O)CC3[C@@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12.CC1OC(=O)C2CC3CCC(O)CC3[C@@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)C12.

What is the InChIKey of bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione?

The InChIKey is LXAFZDLCCYXQBI-CUDKNKBOSA-N. The full InChI is InChI=1S/2C27H28F3NO3.C27H26F3NO3/c3*1-15-25-22(23-13-21(32)9-6-17(23)12-24(25)26(33)34-15)10-8-20-7-5-18(14-31-20)16-3-2-4-19(11-16)27(28,29)30/h2*2-5,7-8,10-11,14-15,17,21-25,32H,6,9,12-13H2,1H3;2-5,7-8,10-11,14-15,17,22-25H,6,9,12-13H2,1H3/b3*10-8+/t2*15?,17?,21?,22-,23?,24?,25?;15?,17?,22-,23?,24?,25?/m111/s1.

What are the key properties of bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione?

bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione has a molecular weight of 1412.54 g/mol, XLogP of 17.47, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione is sourced from PubChem (CID 159481197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).