N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide

C22H33NO5Si — CID 77305021

IUPACN-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
SMILESC=CC(O)C12COC(C(CNC(=O)c3ccccc3)O1)C2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO5Si/c1-7-17(24)22-14-26-18(19(22)28-29(5,6)21(2,3)4)16(27-22)13-23-20(25)15-11-9-8-10-12-15/h7-12,16-19,24H,1,13-14H2,2-6H3,(H,23,25)
InChIKeyHDDZDCUUXIKRMF-UHFFFAOYSA-N
MW419.59 g/mol
LogP2.89
Rot. Bonds7

About N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide

N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide (PubChem CID 77305021) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
PubChem CID77305021
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC NameN-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
SMILESC=CC(O)C12COC(C(CNC(=O)c3ccccc3)O1)C2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO5Si/c1-7-17(24)22-14-26-18(19(22)28-29(5,6)21(2,3)4)16(27-22)13-23-20(25)15-11-9-8-10-12-15/h7-12,16-19,24H,1,13-14H2,2-6H3,(H,23,25)
InChIKeyHDDZDCUUXIKRMF-UHFFFAOYSA-N
XLogP2.89
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The IUPAC name of N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide (CID 77305021) is N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The canonical SMILES for N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide is C=CC(O)C12COC(C(CNC(=O)c3ccccc3)O1)C2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The InChIKey is HDDZDCUUXIKRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-7-17(24)22-14-26-18(19(22)28-29(5,6)21(2,3)4)16(27-22)13-23-20(25)15-11-9-8-10-12-15/h7-12,16-19,24H,1,13-14H2,2-6H3,(H,23,25).
What are the key properties of N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide has a molecular weight of 419.59 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide is sourced from PubChem (CID 77305021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).