benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate

C21H35O7PSi — CID 57057471

IUPACbenzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate
SMILESCOP(=O)(CC(=O)CC(CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C21H35O7PSi/c1-21(2,3)30(6,7)28-19(13-18(22)16-29(24,25-4)26-5)14-20(23)27-15-17-11-9-8-10-12-17/h8-12,19H,13-16H2,1-7H3
InChIKeyYXPCTHCXCJYGEE-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.96
Rot. Bonds12

About benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate

benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate (PubChem CID 57057471) has the molecular formula C21H35O7PSi and a molecular weight of 458.56 g/mol. Its IUPAC name is benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate.

Molecular Properties

Compound Namebenzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate
PubChem CID57057471
Molecular FormulaC21H35O7PSi
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Namebenzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate
SMILESCOP(=O)(CC(=O)CC(CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C21H35O7PSi/c1-21(2,3)30(6,7)28-19(13-18(22)16-29(24,25-4)26-5)14-20(23)27-15-17-11-9-8-10-12-17/h8-12,19H,13-16H2,1-7H3
InChIKeyYXPCTHCXCJYGEE-UHFFFAOYSA-N
XLogP4.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate 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

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
CID 71514831
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 140746850
butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate;ditritio-[tritio(tritiooxy)boranyl]phosphane;heptakis(oxoboranyl(ditritio)phosphane);oxoboranylphosphane;oxoboranyl(tritio)phosphane
CID 161223795
methyl (2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propyl]-2,5-dihydropyrrole-1-carboxylate
CID 23659182
benzyl 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylpentanoate
CID 156621112
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 68833938

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate?
The IUPAC name of benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate (CID 57057471) is benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate.
What is the SMILES notation for benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate?
The canonical SMILES for benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate is COP(=O)(CC(=O)CC(CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate?
The InChIKey is YXPCTHCXCJYGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35O7PSi/c1-21(2,3)30(6,7)28-19(13-18(22)16-29(24,25-4)26-5)14-20(23)27-15-17-11-9-8-10-12-17/h8-12,19H,13-16H2,1-7H3.
What are the key properties of benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate?
benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate has a molecular weight of 458.56 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate is sourced from PubChem (CID 57057471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).