(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one

C28H39NO3Si — CID 100980786

IUPAC(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C/C=C\C[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C28H39NO3Si/c1-28(2,3)33(4,5)32-25-18-12-13-19-26(31-22-24-16-10-7-11-17-24)27(30)29(21-25)20-23-14-8-6-9-15-23/h6-17,25-26H,18-22H2,1-5H3/b13-12-/t25-,26-/m1/s1
InChIKeyZHXXHFAETDKFEC-RWTCSFRNSA-N
MW465.71 g/mol
LogP6.34
Rot. Bonds7

About (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one

(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one (PubChem CID 100980786) has the molecular formula C28H39NO3Si and a molecular weight of 465.71 g/mol. Its IUPAC name is (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one.

Molecular Properties

Compound Name(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one
PubChem CID100980786
Molecular FormulaC28H39NO3Si
Molecular Weight465.71 g/mol
Exact Mass465.27
IUPAC Name(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C/C=C\C[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C28H39NO3Si/c1-28(2,3)33(4,5)32-25-18-12-13-19-26(31-22-24-16-10-7-11-17-24)27(30)29(21-25)20-23-14-8-6-9-15-23/h6-17,25-26H,18-22H2,1-5H3/b13-12-/t25-,26-/m1/s1
InChIKeyZHXXHFAETDKFEC-RWTCSFRNSA-N
XLogP6.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

COX inhibitor, 5a
CID 12444099
COX inhibitor, 8
CID 11021865
4-Benzyl-6-phenyl-1,4-oxazin-3-one
CID 24980405
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10617763
(3S,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 134835524
N-[(1R)-1-phenylethyl]-N-[(2R,3R)-2-phenyloxetan-3-yl]acetamide
CID 15349921
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250871
(4S)-1-Benzyl-4-(benzyloxy)pyrrolidin-2-one
CID 10869717
(3S)-1-Benzyl-3-(benzyloxy)pyrrolidine-2,5-dione
CID 11033761
(6S)-4-benzyl-6-(4-fluorophenyl)morpholin-3-one
CID 15982164
(6S)-6-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-3-one
CID 15982167

Frequently Asked Questions

What is the IUPAC name of (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one?
The IUPAC name of (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one (CID 100980786) is (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one.
What is the SMILES notation for (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one?
The canonical SMILES for (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one is CC(C)(C)[Si](C)(C)O[C@@H]1C/C=C\C[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one?
The InChIKey is ZHXXHFAETDKFEC-RWTCSFRNSA-N. The full InChI is InChI=1S/C28H39NO3Si/c1-28(2,3)33(4,5)32-25-18-12-13-19-26(31-22-24-16-10-7-11-17-24)27(30)29(21-25)20-23-14-8-6-9-15-23/h6-17,25-26H,18-22H2,1-5H3/b13-12-/t25-,26-/m1/s1.
What are the key properties of (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one?
(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one has a molecular weight of 465.71 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one is sourced from PubChem (CID 100980786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).