(E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol

C33H48F6O3 — CID 70685513

About (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol

(E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol (PubChem CID 70685513) has the molecular formula C33H48F6O3 and a molecular weight of 612.77 g/mol. Its IUPAC name is (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol.

Molecular Properties

• Compound Name: (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol
• PubChem CID: 70685513
• Molecular Formula: C33H48F6O3
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.39
• IUPAC Name: (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol
• SMILES: [2H]C([2H])([2H])C(O)(CCC[C@@H](C/C=C/C(O)(C(C)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](F)C3=C)CCC[C@]12C)C([2H])([2H])[2H]
• InChI: InChI=1S/C33H48F6O3/c1-21-24(19-25(40)20-28(21)34)13-12-23-10-7-17-30(4)26(14-15-27(23)30)22(9-6-16-29(2,3)41)11-8-18-32(42,31(5,35)36)33(37,38)39/h8,12-13,18,22,25-28,40-42H,1,6-7,9-11,14-17,19-20H2,2-5H3/b18-8+,23-12+,24-13-/t22-,25+,26+,27-,28-,30+,32?/m0/s1/i2D3,3D3
• InChIKey: ALXSXXXETIDKKV-LVQJYHIVSA-N
• XLogP: 8.56
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol?

The IUPAC name of (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol (CID 70685513) is (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol.

What is the SMILES notation for (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol?

The canonical SMILES for (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol is [2H]C([2H])([2H])C(O)(CCC[C@@H](C/C=C/C(O)(C(C)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](F)C3=C)CCC[C@]12C)C([2H])([2H])[2H].

What is the InChIKey of (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol?

The InChIKey is ALXSXXXETIDKKV-LVQJYHIVSA-N. The full InChI is InChI=1S/C33H48F6O3/c1-21-24(19-25(40)20-28(21)34)13-12-23-10-7-17-30(4)26(14-15-27(23)30)22(9-6-16-29(2,3)41)11-8-18-32(42,31(5,35)36)33(37,38)39/h8,12-13,18,22,25-28,40-42H,1,6-7,9-11,14-17,19-20H2,2-5H3/b18-8+,23-12+,24-13-/t22-,25+,26+,27-,28-,30+,32?/m0/s1/i2D3,3D3.

What are the key properties of (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol?

(E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol has a molecular weight of 612.77 g/mol, XLogP of 8.56, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-11,11-difluoro-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-ene-2,10-diol is sourced from PubChem (CID 70685513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).