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

C32H46F6O4 — CID 90935903

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

trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 90935903) has the molecular formula C32H46F6O4 and a molecular weight of 614.74 g/mol. Its IUPAC name is trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 90935903
• Molecular Formula: C32H46F6O4
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.37
• IUPAC Name: trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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)(CCCC(C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C([2H])([2H])[2H]
• InChI: InChI=1S/C32H46F6O4/c1-27(2,41)13-6-14-28(3,15-7-17-30(42,31(33,34)35)32(36,37)38)26-12-11-25-22(8-5-16-29(25,26)4)10-9-21-18-23(39)20-24(40)19-21/h9-10,23-26,39-42H,5-6,8,11-16,18-20H2,1-4H3/t23-,24-,25?,26-,28?,29+/m1/s1/i1D3,2D3
• InChIKey: WXDBFZSWLMUZDI-FDBCCTGVSA-N
• XLogP: 7.16
• 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	614.74
LogP ≤ 5	7.16
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,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 90935903) is trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-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)(CCCC(C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C([2H])([2H])[2H].

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

The InChIKey is WXDBFZSWLMUZDI-FDBCCTGVSA-N. The full InChI is InChI=1S/C32H46F6O4/c1-27(2,41)13-6-14-28(3,15-7-17-30(42,31(33,34)35)32(36,37)38)26-12-11-25-22(8-5-16-29(25,26)4)10-9-21-18-23(39)20-24(40)19-21/h9-10,23-26,39-42H,5-6,8,11-16,18-20H2,1-4H3/t23-,24-,25?,26-,28?,29+/m1/s1/i1D3,2D3.

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

trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 614.74 g/mol, XLogP of 7.16, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 90935903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).