trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol

C33H49F5O4 — CID 70696027

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol (PubChem CID 70696027) has the molecular formula C33H49F5O4 and a molecular weight of 610.78 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 70696027
• Molecular Formula: C33H49F5O4
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.39
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-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=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C([2H])([2H])[2H]
• InChI: InChI=1S/C33H49F5O4/c1-21-24(19-25(39)20-28(21)40)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(5,34)35)33(36,37)38/h8,12-13,18,22,25-28,39-42H,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: MBORAXGXLXZGNZ-LVQJYHIVSA-N
• XLogP: 7.58
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	7.58
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,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol (CID 70696027) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-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=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C([2H])([2H])[2H].

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is MBORAXGXLXZGNZ-LVQJYHIVSA-N. The full InChI is InChI=1S/C33H49F5O4/c1-21-24(19-25(39)20-28(21)40)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(5,34)35)33(36,37)38/h8,12-13,18,22,25-28,39-42H,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 trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 610.78 g/mol, XLogP of 7.58, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-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]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 70696027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).