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

C40H70F3NO3Si2 — CID 174091780

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

1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol (PubChem CID 174091780) has the molecular formula C40H70F3NO3Si2 and a molecular weight of 726.17 g/mol. Its IUPAC name is 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol
• PubChem CID: 174091780
• Molecular Formula: C40H70F3NO3Si2
• Molecular Weight: 726.17 g/mol
• Exact Mass: 725.48
• IUPAC Name: 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CN4CCC(O)(C(F)(F)F)CC4)CC[C@@H]23)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H70F3NO3Si2/c1-28(27-44-23-21-39(45,22-24-44)40(41,42)43)33-18-19-34-30(15-14-20-38(33,34)9)16-17-31-25-32(46-48(10,11)36(3,4)5)26-35(29(31)2)47-49(12,13)37(6,7)8/h16-17,28,32-35,45H,2,14-15,18-27H2,1,3-13H3/b30-16+,31-17-/t28-,32?,33-,34+,35?,38-/m1/s1
• InChIKey: OARINOCAIROZTG-VXEZXPHWSA-N
• XLogP: 11.21
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.17
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol (CID 174091780) is 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol.

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

The canonical SMILES for 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CN4CCC(O)(C(F)(F)F)CC4)CC[C@@H]23)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is OARINOCAIROZTG-VXEZXPHWSA-N. The full InChI is InChI=1S/C40H70F3NO3Si2/c1-28(27-44-23-21-39(45,22-24-44)40(41,42)43)33-18-19-34-30(15-14-20-38(33,34)9)16-17-31-25-32(46-48(10,11)36(3,4)5)26-35(29(31)2)47-49(12,13)37(6,7)8/h16-17,28,32-35,45H,2,14-15,18-27H2,1,3-13H3/b30-16+,31-17-/t28-,32?,33-,34+,35?,38-/m1/s1.

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

1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 726.17 g/mol, XLogP of 11.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 174091780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).