[(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate

C32H38N2O4SSi — CID 102511472

About [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate

[(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate (PubChem CID 102511472) has the molecular formula C32H38N2O4SSi and a molecular weight of 574.82 g/mol. Its IUPAC name is [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate
• PubChem CID: 102511472
• Molecular Formula: C32H38N2O4SSi
• Molecular Weight: 574.82 g/mol
• Exact Mass: 574.23
• IUPAC Name: [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate
• SMILES: CC(C)(C)[Si](OC[C@H]1C[C@@H](COS(C)(=O)=O)c2cn(Cc3ccccc3)nc21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H38N2O4SSi/c1-32(2,3)40(28-16-10-6-11-17-28,29-18-12-7-13-19-29)38-24-27-20-26(23-37-39(4,35)36)30-22-34(33-31(27)30)21-25-14-8-5-9-15-25/h5-19,22,26-27H,20-21,23-24H2,1-4H3/t26-,27+/m0/s1
• InChIKey: VYHMIMPIUTXWCR-RRPNLBNLSA-N
• XLogP: 5.06
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.82
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate?

The IUPAC name of [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate (CID 102511472) is [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate.

What is the SMILES notation for [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate?

The canonical SMILES for [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate is CC(C)(C)[Si](OC[C@H]1C[C@@H](COS(C)(=O)=O)c2cn(Cc3ccccc3)nc21)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate?

The InChIKey is VYHMIMPIUTXWCR-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H38N2O4SSi/c1-32(2,3)40(28-16-10-6-11-17-28,29-18-12-7-13-19-29)38-24-27-20-26(23-37-39(4,35)36)30-22-34(33-31(27)30)21-25-14-8-5-9-15-25/h5-19,22,26-27H,20-21,23-24H2,1-4H3/t26-,27+/m0/s1.

What are the key properties of [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate?

[(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate has a molecular weight of 574.82 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 102511472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).