(6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol

C39H62F6O3Si2 — CID 54255502

About (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol

(6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol (PubChem CID 54255502) has the molecular formula C39H62F6O3Si2 and a molecular weight of 749.08 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
• PubChem CID: 54255502
• Molecular Formula: C39H62F6O3Si2
• Molecular Weight: 749.08 g/mol
• Exact Mass: 748.41
• IUPAC Name: (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H62F6O3Si2/c1-26(16-14-23-37(46,38(40,41)42)39(43,44)45)31-20-21-32-28(17-15-22-36(31,32)9)18-19-29-24-30(47-49(10,11)34(3,4)5)25-33(27(29)2)48-50(12,13)35(6,7)8/h18-19,26,30-33,46H,2,15-17,20-22,24-25H2,1,3-13H3/t26-,30+,31-,32+,33-,36-/m1/s1
• InChIKey: QZTKXLIKLJITKZ-USIZVNAHSA-N
• XLogP: 12.07
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.08
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?

The IUPAC name of (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol (CID 54255502) is (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol.

What is the SMILES notation for (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?

The canonical SMILES for (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?

The InChIKey is QZTKXLIKLJITKZ-USIZVNAHSA-N. The full InChI is InChI=1S/C39H62F6O3Si2/c1-26(16-14-23-37(46,38(40,41)42)39(43,44)45)31-20-21-32-28(17-15-22-36(31,32)9)18-19-29-24-30(47-49(10,11)34(3,4)5)25-33(27(29)2)48-50(12,13)35(6,7)8/h18-19,26,30-33,46H,2,15-17,20-22,24-25H2,1,3-13H3/t26-,30+,31-,32+,33-,36-/m1/s1.

What are the key properties of (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?

(6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol has a molecular weight of 749.08 g/mol, XLogP of 12.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol is sourced from PubChem (CID 54255502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).