cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one

C38H69NO3Si2 — CID 156687063

About cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one

cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one (PubChem CID 156687063) has the molecular formula C38H69NO3Si2 and a molecular weight of 644.15 g/mol. Its IUPAC name is cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one.

Molecular Properties

• Compound Name: cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one
• PubChem CID: 156687063
• Molecular Formula: C38H69NO3Si2
• Molecular Weight: 644.15 g/mol
• Exact Mass: 643.48
• IUPAC Name: cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one
• SMILES: C=C1CC[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]([C@@]3(C)C/C(=C\N4CCCCC4)C(=O)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
• InChI: InChI=1S/C38H69NO3Si2/c1-28-17-18-32-31(27-42-44(12,13)36(5,6)7)33(19-20-37(28,32)8)38(9)24-29(25-39-21-15-14-16-22-39)34(40)23-30(38)26-41-43(10,11)35(2,3)4/h25,30-33H,1,14-24,26-27H2,2-13H3/b29-25+/t30-,31+,32+,33+,37-,38+/m1/s1
• InChIKey: HIUSYZHSLWLQLL-MXDQZSSNSA-N
• XLogP: 10.38
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.15
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one?

The IUPAC name of cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one (CID 156687063) is cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one.

What is the SMILES notation for cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one?

The canonical SMILES for cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one is C=C1CC[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]([C@@]3(C)C/C(=C\N4CCCCC4)C(=O)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.

What is the InChIKey of cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one?

The InChIKey is HIUSYZHSLWLQLL-MXDQZSSNSA-N. The full InChI is InChI=1S/C38H69NO3Si2/c1-28-17-18-32-31(27-42-44(12,13)36(5,6)7)33(19-20-37(28,32)8)38(9)24-29(25-39-21-15-14-16-22-39)34(40)23-30(38)26-41-43(10,11)35(2,3)4/h25,30-33H,1,14-24,26-27H2,2-13H3/b29-25+/t30-,31+,32+,33+,37-,38+/m1/s1.

What are the key properties of cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one?

cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one has a molecular weight of 644.15 g/mol, XLogP of 10.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 156687063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).