1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate

C21H34O5Si — CID 10786824

IUPAC1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
SMILESCC(C)(C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H34O5Si/c1-20(2,3)25-18(22)14-17(26-27(7,8)21(4,5)6)19(23)24-15-16-12-10-9-11-13-16/h9-13,17H,14-15H2,1-8H3/t17-/m0/s1
InChIKeyDYVWALHCUTVBGE-KRWDZBQOSA-N
MW394.58 g/mol
LogP4.85
Rot. Bonds7

About 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate

1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate (PubChem CID 10786824) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
PubChem CID10786824
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
SMILESCC(C)(C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H34O5Si/c1-20(2,3)25-18(22)14-17(26-27(7,8)21(4,5)6)19(23)24-15-16-12-10-9-11-13-16/h9-13,17H,14-15H2,1-8H3/t17-/m0/s1
InChIKeyDYVWALHCUTVBGE-KRWDZBQOSA-N
XLogP4.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate 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

dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
CID 10509327
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10575644
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate (CID 10786824) is 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate is CC(C)(C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate?
The InChIKey is DYVWALHCUTVBGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-20(2,3)25-18(22)14-17(26-27(7,8)21(4,5)6)19(23)24-15-16-12-10-9-11-13-16/h9-13,17H,14-15H2,1-8H3/t17-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate?
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate has a molecular weight of 394.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate is sourced from PubChem (CID 10786824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).