(2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one

C28H39NO2Si — CID 25010990

IUPAC(2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one
SMILESCC[C@@H]1CC(=O)N(Cc2ccccc2)[C@@H](c2ccccc2)/C=C\[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39NO2Si/c1-7-23-20-27(30)29(21-22-14-10-8-11-15-22)25(24-16-12-9-13-17-24)18-19-26(23)31-32(5,6)28(2,3)4/h8-19,23,25-26H,7,20-21H2,1-6H3/b19-18-/t23-,25-,26-/m1/s1
InChIKeyAULNSHBPXHHVJH-UQUFSGSOSA-N
MW449.71 g/mol
LogP7.13
Rot. Bonds6

About (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one

(2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one (PubChem CID 25010990) has the molecular formula C28H39NO2Si and a molecular weight of 449.71 g/mol. Its IUPAC name is (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one.

Molecular Properties

Compound Name(2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one
PubChem CID25010990
Molecular FormulaC28H39NO2Si
Molecular Weight449.71 g/mol
Exact Mass449.28
IUPAC Name(2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one
SMILESCC[C@@H]1CC(=O)N(Cc2ccccc2)[C@@H](c2ccccc2)/C=C\[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39NO2Si/c1-7-23-20-27(30)29(21-22-14-10-8-11-15-22)25(24-16-12-9-13-17-24)18-19-26(23)31-32(5,6)28(2,3)4/h8-19,23,25-26H,7,20-21H2,1-6H3/b19-18-/t23-,25-,26-/m1/s1
InChIKeyAULNSHBPXHHVJH-UQUFSGSOSA-N
XLogP7.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.71
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one?
The IUPAC name of (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one (CID 25010990) is (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one.
What is the SMILES notation for (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one?
The canonical SMILES for (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one is CC[C@@H]1CC(=O)N(Cc2ccccc2)[C@@H](c2ccccc2)/C=C\[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one?
The InChIKey is AULNSHBPXHHVJH-UQUFSGSOSA-N. The full InChI is InChI=1S/C28H39NO2Si/c1-7-23-20-27(30)29(21-22-14-10-8-11-15-22)25(24-16-12-9-13-17-24)18-19-26(23)31-32(5,6)28(2,3)4/h8-19,23,25-26H,7,20-21H2,1-6H3/b19-18-/t23-,25-,26-/m1/s1.
What are the key properties of (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one?
(2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one has a molecular weight of 449.71 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z,5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one is sourced from PubChem (CID 25010990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).