(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one

C28H39NO4Si — CID 102250871

IUPAC(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@H]2C[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C28H39NO4Si/c1-28(2,3)34(4,5)33-23-16-24-25(32-24)17-26(31-20-22-14-10-7-11-15-22)27(30)29(19-23)18-21-12-8-6-9-13-21/h6-15,23-26H,16-20H2,1-5H3/t23-,24+,25+,26-/m1/s1
InChIKeyOUUPOVHMNBDFPJ-KEVKATSASA-N
MW481.71 g/mol
LogP5.55
Rot. Bonds7

About (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one

(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one (PubChem CID 102250871) has the molecular formula C28H39NO4Si and a molecular weight of 481.71 g/mol. Its IUPAC name is (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one.

Molecular Properties

Compound Name(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one
PubChem CID102250871
Molecular FormulaC28H39NO4Si
Molecular Weight481.71 g/mol
Exact Mass481.26
IUPAC Name(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@H]2C[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C28H39NO4Si/c1-28(2,3)34(4,5)33-23-16-24-25(32-24)17-26(31-20-22-14-10-7-11-15-22)27(30)29(19-23)18-21-12-8-6-9-13-21/h6-15,23-26H,16-20H2,1-5H3/t23-,24+,25+,26-/m1/s1
InChIKeyOUUPOVHMNBDFPJ-KEVKATSASA-N
XLogP5.55
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-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

(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 10647885
(3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one
CID 10919344
(3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]nonyl]-3-phenylmethoxyazetidin-2-one
CID 10985167
(1R,3S,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 11465136
(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 100980786
(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one
CID 102250857
(1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250870
(3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 177455799

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The IUPAC name of (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) is (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one.
What is the SMILES notation for (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The canonical SMILES for (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@H]2C[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The InChIKey is OUUPOVHMNBDFPJ-KEVKATSASA-N. The full InChI is InChI=1S/C28H39NO4Si/c1-28(2,3)34(4,5)33-23-16-24-25(32-24)17-26(31-20-22-14-10-7-11-15-22)27(30)29(19-23)18-21-12-8-6-9-13-21/h6-15,23-26H,16-20H2,1-5H3/t23-,24+,25+,26-/m1/s1.
What are the key properties of (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one has a molecular weight of 481.71 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one is sourced from PubChem (CID 102250871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).