[(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane

C47H72N2O8SSi — CID 67061783

IUPAC[(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane
SMILESCOCCCN1CCOc2ccc(C(O[C@H]3CN[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]3c3ccc(COCC(C)COC)cc3)S(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C47H72N2O8SSi/c1-33(2)59(34(3)4,35(5)6)56-32-41-27-43(39-16-14-38(15-17-39)31-54-30-37(8)29-53-10)46(28-48-41)57-47(58(50,51)42-19-12-36(7)13-20-42)40-18-21-45-44(26-40)49(23-25-55-45)22-11-24-52-9/h12-21,26,33-35,37,41,43,46-48H,11,22-25,27-32H2,1-10H3/t37?,41-,43+,46-,47?/m0/s1
InChIKeyPJFMNWVRNJIKAI-KYXVIHRGSA-N
MW853.25 g/mol
LogP9.22
Rot. Bonds22

About [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane

[(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane (PubChem CID 67061783) has the molecular formula C47H72N2O8SSi and a molecular weight of 853.25 g/mol. Its IUPAC name is [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane
PubChem CID67061783
Molecular FormulaC47H72N2O8SSi
Molecular Weight853.25 g/mol
Exact Mass852.48
IUPAC Name[(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane
SMILESCOCCCN1CCOc2ccc(C(O[C@H]3CN[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]3c3ccc(COCC(C)COC)cc3)S(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C47H72N2O8SSi/c1-33(2)59(34(3)4,35(5)6)56-32-41-27-43(39-16-14-38(15-17-39)31-54-30-37(8)29-53-10)46(28-48-41)57-47(58(50,51)42-19-12-36(7)13-20-42)40-18-21-45-44(26-40)49(23-25-55-45)22-11-24-52-9/h12-21,26,33-35,37,41,43,46-48H,11,22-25,27-32H2,1-10H3/t37?,41-,43+,46-,47?/m0/s1
InChIKeyPJFMNWVRNJIKAI-KYXVIHRGSA-N
XLogP9.22
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.25
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane (CID 67061783) is [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane is COCCCN1CCOc2ccc(C(O[C@H]3CN[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]3c3ccc(COCC(C)COC)cc3)S(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane?
The InChIKey is PJFMNWVRNJIKAI-KYXVIHRGSA-N. The full InChI is InChI=1S/C47H72N2O8SSi/c1-33(2)59(34(3)4,35(5)6)56-32-41-27-43(39-16-14-38(15-17-39)31-54-30-37(8)29-53-10)46(28-48-41)57-47(58(50,51)42-19-12-36(7)13-20-42)40-18-21-45-44(26-40)49(23-25-55-45)22-11-24-52-9/h12-21,26,33-35,37,41,43,46-48H,11,22-25,27-32H2,1-10H3/t37?,41-,43+,46-,47?/m0/s1.
What are the key properties of [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane?
[(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane has a molecular weight of 853.25 g/mol, XLogP of 9.22, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 67061783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).