benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate

C20H32O4Si — CID 10872222

IUPACbenzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate
SMILESCC(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C20H32O4Si/c1-15(2)19(24-25(6,7)20(3,4)5)17(21)13-18(22)23-14-16-11-9-8-10-12-16/h8-12,15,19H,13-14H2,1-7H3/t19-/m0/s1
InChIKeyCJEGWALEMVDIPA-IBGZPJMESA-N
MW364.56 g/mol
LogP4.74
Rot. Bonds8

About benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate

benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate (PubChem CID 10872222) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Namebenzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate
PubChem CID10872222
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Namebenzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate
SMILESCC(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C20H32O4Si/c1-15(2)19(24-25(6,7)20(3,4)5)17(21)13-18(22)23-14-16-11-9-8-10-12-16/h8-12,15,19H,13-14H2,1-7H3/t19-/m0/s1
InChIKeyCJEGWALEMVDIPA-IBGZPJMESA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate 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 benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate?
The IUPAC name of benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate (CID 10872222) is benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate.
What is the SMILES notation for benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate?
The canonical SMILES for benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate is CC(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate?
The InChIKey is CJEGWALEMVDIPA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H32O4Si/c1-15(2)19(24-25(6,7)20(3,4)5)17(21)13-18(22)23-14-16-11-9-8-10-12-16/h8-12,15,19H,13-14H2,1-7H3/t19-/m0/s1.
What are the key properties of benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate?
benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate has a molecular weight of 364.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate is sourced from PubChem (CID 10872222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).