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

C42H56N2O4Si — CID 90424569

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

[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (PubChem CID 90424569) has the molecular formula C42H56N2O4Si and a molecular weight of 681.01 g/mol. Its IUPAC name is [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

Molecular Properties

• Compound Name: [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
• PubChem CID: 90424569
• Molecular Formula: C42H56N2O4Si
• Molecular Weight: 681.01 g/mol
• Exact Mass: 680.40
• IUPAC Name: [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-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]3CCOc3ncccn3)CC[C@]12C
• InChI: InChI=1S/C42H56N2O4Si/c1-30-19-20-36-38(47-31(2)45)37(22-25-41(30,36)6)42(7)24-21-33(29-32(42)23-28-46-39-43-26-14-27-44-39)48-49(40(3,4)5,34-15-10-8-11-16-34)35-17-12-9-13-18-35/h8-18,26-27,32-33,36-38H,1,19-25,28-29H2,2-7H3/t32-,33-,36+,37+,38-,41+,42-/m0/s1
• InChIKey: FESHHDCEICJIPG-SJENKFEWSA-N
• XLogP: 8.31
• TPSA: 70.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.01
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

The IUPAC name of [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (CID 90424569) is [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

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

The canonical SMILES for [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-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]3CCOc3ncccn3)CC[C@]12C.

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

The InChIKey is FESHHDCEICJIPG-SJENKFEWSA-N. The full InChI is InChI=1S/C42H56N2O4Si/c1-30-19-20-36-38(47-31(2)45)37(22-25-41(30,36)6)42(7)24-21-33(29-32(42)23-28-46-39-43-26-14-27-44-39)48-49(40(3,4)5,34-15-10-8-11-16-34)35-17-12-9-13-18-35/h8-18,26-27,32-33,36-38H,1,19-25,28-29H2,2-7H3/t32-,33-,36+,37+,38-,41+,42-/m0/s1.

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

[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate has a molecular weight of 681.01 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 90424569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).