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

C37H52O5Si — CID 90423618

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

[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (PubChem CID 90423618) has the molecular formula C37H52O5Si and a molecular weight of 604.90 g/mol. Its IUPAC name is [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
• PubChem CID: 90423618
• Molecular Formula: C37H52O5Si
• Molecular Weight: 604.90 g/mol
• Exact Mass: 604.36
• IUPAC Name: [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](O)C[C@@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C37H52O5Si/c1-26(38)42-34-31-17-18-33(40)37(31,6)23-20-32(34)36(5)22-19-28(39)25-27(36)21-24-41-43(35(2,3)4,29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-16,27-28,31-32,34,39H,17-25H2,1-6H3/t27-,28-,31-,32-,34-,36-,37-/m0/s1
• InChIKey: ZMHRTTOAEWQRFE-LWBXLDEBSA-N
• XLogP: 6.45
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.90
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (CID 90423618) is [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-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)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

The canonical SMILES for [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is CC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](O)C[C@@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@]2(C)C(=O)CC[C@@H]12.

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

The InChIKey is ZMHRTTOAEWQRFE-LWBXLDEBSA-N. The full InChI is InChI=1S/C37H52O5Si/c1-26(38)42-34-31-17-18-33(40)37(31,6)23-20-32(34)36(5)22-19-28(39)25-27(36)21-24-41-43(35(2,3)4,29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-16,27-28,31-32,34,39H,17-25H2,1-6H3/t27-,28-,31-,32-,34-,36-,37-/m0/s1.

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

[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate has a molecular weight of 604.90 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 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)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 90423618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).