trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C32H49F5O4 — CID 70681322

About trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 70681322) has the molecular formula C32H49F5O4 and a molecular weight of 598.77 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 70681322
• Molecular Formula: C32H49F5O4
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.39
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-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=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C)C([2H])([2H])[2H]
• InChI: InChI=1S/C32H49F5O4/c1-28(2,40)15-5-8-22(10-7-17-31(41,30(4,33)34)32(35,36)37)26-13-14-27-23(9-6-16-29(26,27)3)12-11-21-18-24(38)20-25(39)19-21/h7,11-12,17,22,24-27,38-41H,5-6,8-10,13-16,18-20H2,1-4H3/b17-7+,23-12+/t22-,24-,25-,26-,27+,29-,31?/m1/s1/i1D3,2D3
• InChIKey: HCSTZBZVFMMHPS-FJTYAEHLSA-N
• XLogP: 7.41
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 70681322) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-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=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C)C([2H])([2H])[2H].

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is HCSTZBZVFMMHPS-FJTYAEHLSA-N. The full InChI is InChI=1S/C32H49F5O4/c1-28(2,40)15-5-8-22(10-7-17-31(41,30(4,33)34)32(35,36)37)26-13-14-27-23(9-6-16-29(26,27)3)12-11-21-18-24(38)20-25(39)19-21/h7,11-12,17,22,24-27,38-41H,5-6,8-10,13-16,18-20H2,1-4H3/b17-7+,23-12+/t22-,24-,25-,26-,27+,29-,31?/m1/s1/i1D3,2D3.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 598.77 g/mol, XLogP of 7.41, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-1,1,1-trideuterio-11,11-difluoro-2,10-dihydroxy-2-(trideuteriomethyl)-10-(trifluoromethyl)dodec-8-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 70681322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).