[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate

C41H56N2O3Si — CID 90423844

About [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate

[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (PubChem CID 90423844) has the molecular formula C41H56N2O3Si and a molecular weight of 653.00 g/mol. Its IUPAC name is [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
• PubChem CID: 90423844
• Molecular Formula: C41H56N2O3Si
• Molecular Weight: 653.00 g/mol
• Exact Mass: 652.41
• IUPAC Name: [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
• SMILES: C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3CCn3ccnc3)CC[C@]12C
• InChI: InChI=1S/C41H56N2O3Si/c1-30-18-19-36-38(45-31(2)44)37(21-24-40(30,36)6)41(7)23-20-33(28-32(41)22-26-43-27-25-42-29-43)46-47(39(3,4)5,34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-17,25,27,29,32-33,36-38H,1,18-24,26,28H2,2-7H3/t32-,33-,36-,37-,38-,40+,41-/m0/s1
• InChIKey: WNKWTCCHOVMOOZ-RDELXNOOSA-N
• XLogP: 8.34
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.00
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

The IUPAC name of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (CID 90423844) is [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

What is the SMILES notation for [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

The canonical SMILES for [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3CCn3ccnc3)CC[C@]12C.

What is the InChIKey of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

The InChIKey is WNKWTCCHOVMOOZ-RDELXNOOSA-N. The full InChI is InChI=1S/C41H56N2O3Si/c1-30-18-19-36-38(45-31(2)44)37(21-24-40(30,36)6)41(7)23-20-33(28-32(41)22-26-43-27-25-42-29-43)46-47(39(3,4)5,34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-17,25,27,29,32-33,36-38H,1,18-24,26,28H2,2-7H3/t32-,33-,36-,37-,38-,40+,41-/m0/s1.

What are the key properties of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate has a molecular weight of 653.00 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 90423844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).