trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C32H44F6O4 — CID 59661935

About trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 59661935) has the molecular formula C32H44F6O4 and a molecular weight of 612.72 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 59661935
• Molecular Formula: C32H44F6O4
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.35
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1CCC2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@@]21C)C([2H])([2H])[2H]
• InChI: InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24+,25?,26?,27-,29+/m0/s1/i2D3,3D3
• InChIKey: VSOWXEHVBCDXAY-WVKDDRTDSA-N
• XLogP: 6.93
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 59661935) is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1CCC2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@@]21C)C([2H])([2H])[2H].

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is VSOWXEHVBCDXAY-WVKDDRTDSA-N. The full InChI is InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24+,25?,26?,27-,29+/m0/s1/i2D3,3D3.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 612.72 g/mol, XLogP of 6.93, 9 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-[(7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 59661935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).