[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane

C51H78N2O9SSi — CID 87422422

About [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane

[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 87422422) has the molecular formula C51H78N2O9SSi and a molecular weight of 923.34 g/mol. Its IUPAC name is [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 87422422
• Molecular Formula: C51H78N2O9SSi
• Molecular Weight: 923.34 g/mol
• Exact Mass: 922.52
• IUPAC Name: [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3c3ccc(COC[C@@H](C)[C@H](C)OC4CCCCO4)cc3)cc21
• InChI: InChI=1S/C51H78N2O9SSi/c1-36(2)64(37(3)4,38(5)6)62-49-32-53(63(54,55)45-22-15-39(7)16-23-45)31-48(60-35-43-19-24-47-46(30-43)52(26-29-58-47)25-13-27-56-10)51(49)44-20-17-42(18-21-44)34-57-33-40(8)41(9)61-50-14-11-12-28-59-50/h15-24,30,36-38,40-41,48-51H,11-14,25-29,31-35H2,1-10H3/t40-,41+,48+,49-,50?,51-/m1/s1
• InChIKey: IJAUOHSNXYVTRN-FDKQSNERSA-N
• XLogP: 10.25
• TPSA: 105.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.34
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane (CID 87422422) is [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3c3ccc(COC[C@@H](C)[C@H](C)OC4CCCCO4)cc3)cc21.

What is the InChIKey of [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is IJAUOHSNXYVTRN-FDKQSNERSA-N. The full InChI is InChI=1S/C51H78N2O9SSi/c1-36(2)64(37(3)4,38(5)6)62-49-32-53(63(54,55)45-22-15-39(7)16-23-45)31-48(60-35-43-19-24-47-46(30-43)52(26-29-58-47)25-13-27-56-10)51(49)44-20-17-42(18-21-44)34-57-33-40(8)41(9)61-50-14-11-12-28-59-50/h15-24,30,36-38,40-41,48-51H,11-14,25-29,31-35H2,1-10H3/t40-,41+,48+,49-,50?,51-/m1/s1.

What are the key properties of [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane?

[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 923.34 g/mol, XLogP of 10.25, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2R,3S)-2-methyl-3-(oxan-2-yloxy)butoxy]methyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 87422422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).