trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one

C57H76O5Si2 — CID 10920056

About trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one

trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one (PubChem CID 10920056) has the molecular formula C57H76O5Si2 and a molecular weight of 897.40 g/mol. Its IUPAC name is trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one.

Molecular Properties

• Compound Name: trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one
• PubChem CID: 10920056
• Molecular Formula: C57H76O5Si2
• Molecular Weight: 897.40 g/mol
• Exact Mass: 896.52
• IUPAC Name: trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one
• SMILES: C[C@H](COCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3=O)CCC[C@]12C
• InChI: InChI=1S/C57H76O5Si2/c1-42(40-60-41-56(8,9)59)50-35-36-51-43(24-23-37-57(50,51)10)33-34-44-38-45(61-63(54(2,3)4,46-25-15-11-16-26-46)47-27-17-12-18-28-47)39-52(53(44)58)62-64(55(5,6)7,48-29-19-13-20-30-48)49-31-21-14-22-32-49/h11-22,25-34,42,45,50-52,59H,23-24,35-41H2,1-10H3/b43-33+,44-34+/t42-,45-,50-,51+,52+,57-/m1/s1
• InChIKey: HLMYTDJRGPSDGZ-QQYHOSFKSA-N
• XLogP: 10.73
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.40
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one?

The IUPAC name of trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one (CID 10920056) is trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one.

What is the SMILES notation for trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one?

The canonical SMILES for trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one is C[C@H](COCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3=O)CCC[C@]12C.

What is the InChIKey of trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one?

The InChIKey is HLMYTDJRGPSDGZ-QQYHOSFKSA-N. The full InChI is InChI=1S/C57H76O5Si2/c1-42(40-60-41-56(8,9)59)50-35-36-51-43(24-23-37-57(50,51)10)33-34-44-38-45(61-63(54(2,3)4,46-25-15-11-16-26-46)47-27-17-12-18-28-47)39-52(53(44)58)62-64(55(5,6)7,48-29-19-13-20-30-48)49-31-21-14-22-32-49/h11-22,25-34,42,45,50-52,59H,23-24,35-41H2,1-10H3/b43-33+,44-34+/t42-,45-,50-,51+,52+,57-/m1/s1.

What are the key properties of trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one?

trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one has a molecular weight of 897.40 g/mol, XLogP of 10.73, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2E,4R,6S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexan-1-one is sourced from PubChem (CID 10920056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).