[(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate

C24H39BrN2O6SSi — CID 139979961

About [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate

[(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate (PubChem CID 139979961) has the molecular formula C24H39BrN2O6SSi and a molecular weight of 591.64 g/mol. Its IUPAC name is [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate
• PubChem CID: 139979961
• Molecular Formula: C24H39BrN2O6SSi
• Molecular Weight: 591.64 g/mol
• Exact Mass: 590.15
• IUPAC Name: [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate
• SMILES: CC1(C)Oc2ccc(Br)cc2[C@@H](N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2=O)[C@@H]1OS(C)(=O)=O
• InChI: InChI=1S/C24H39BrN2O6SSi/c1-23(2,3)35(7,8)31-14-13-26-11-12-27(20(28)16-26)21-18-15-17(25)9-10-19(18)32-24(4,5)22(21)33-34(6,29)30/h9-10,15,21-22H,11-14,16H2,1-8H3/t21-,22+/m1/s1
• InChIKey: LIWLMFJYFDLUPD-YADHBBJMSA-N
• XLogP: 4.17
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate?

The IUPAC name of [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate (CID 139979961) is [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate.

What is the SMILES notation for [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate?

The canonical SMILES for [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate is CC1(C)Oc2ccc(Br)cc2[C@@H](N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2=O)[C@@H]1OS(C)(=O)=O.

What is the InChIKey of [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate?

The InChIKey is LIWLMFJYFDLUPD-YADHBBJMSA-N. The full InChI is InChI=1S/C24H39BrN2O6SSi/c1-23(2,3)35(7,8)31-14-13-26-11-12-27(20(28)16-26)21-18-15-17(25)9-10-19(18)32-24(4,5)22(21)33-34(6,29)30/h9-10,15,21-22H,11-14,16H2,1-8H3/t21-,22+/m1/s1.

What are the key properties of [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate?

[(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate has a molecular weight of 591.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate is sourced from PubChem (CID 139979961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).