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

C44H66N2O8SSi — CID 67495402

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

[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 67495402) has the molecular formula C44H66N2O8SSi and a molecular weight of 811.17 g/mol. Its IUPAC name is [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 67495402
• Molecular Formula: C44H66N2O8SSi
• Molecular Weight: 811.17 g/mol
• Exact Mass: 810.43
• IUPAC Name: [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-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(COCCOC)cc3)cc21
• InChI: InChI=1S/C44H66N2O8SSi/c1-32(2)56(33(3)4,34(5)6)54-43-29-46(55(47,48)39-18-11-35(7)12-19-39)28-42(44(43)38-16-13-36(14-17-38)30-51-26-25-50-9)53-31-37-15-20-41-40(27-37)45(22-24-52-41)21-10-23-49-8/h11-20,27,32-34,42-44H,10,21-26,28-31H2,1-9H3/t42-,43+,44+/m0/s1
• InChIKey: NFTRKFCVKYTBTD-HHWNUHTHSA-N
• XLogP: 8.33
• TPSA: 96.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.17
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane (CID 67495402) is [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane.

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

The canonical SMILES for [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-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(COCCOC)cc3)cc21.

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

The InChIKey is NFTRKFCVKYTBTD-HHWNUHTHSA-N. The full InChI is InChI=1S/C44H66N2O8SSi/c1-32(2)56(33(3)4,34(5)6)54-43-29-46(55(47,48)39-18-11-35(7)12-19-39)28-42(44(43)38-16-13-36(14-17-38)30-51-26-25-50-9)53-31-37-15-20-41-40(27-37)45(22-24-52-41)21-10-23-49-8/h11-20,27,32-34,42-44H,10,21-26,28-31H2,1-9H3/t42-,43+,44+/m0/s1.

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

[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 811.17 g/mol, XLogP of 8.33, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 67495402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).