4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid

C22H31O6PSi — CID 71561246

IUPAC4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid
SMILESCOP(=O)(OC)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H31O6PSi/c1-22(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)28-17-16-20(21(23)24)29(25,26-4)27-5/h6-15,20H,16-17H2,1-5H3,(H,23,24)
InChIKeyGNIHONVDJKWJCK-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.89
Rot. Bonds10

About 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid

4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid (PubChem CID 71561246) has the molecular formula C22H31O6PSi and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid.

Molecular Properties

Compound Name4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid
PubChem CID71561246
Molecular FormulaC22H31O6PSi
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC Name4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid
SMILESCOP(=O)(OC)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H31O6PSi/c1-22(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)28-17-16-20(21(23)24)29(25,26-4)27-5/h6-15,20H,16-17H2,1-5H3,(H,23,24)
InChIKeyGNIHONVDJKWJCK-UHFFFAOYSA-N
XLogP3.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-(3,3-dimethoxypropoxy)-diphenylsilane
CID 11142897
tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate
CID 101226017
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphorylethyl] 2,2-diphenylacetate
CID 135067402
3-[tert-butyl(diphenyl)silyl]oxy-2-phenylpropanoic acid
CID 168947861
2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]propane-1,3-diol
CID 69285405
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(3R)-1-[tert-butyl(diphenyl)silyl]oxyhex-5-yn-3-ol
CID 23624368
tert-butyl-(3-dimethoxyphosphoryl-3-phenylpropoxy)-dimethylsilane
CID 15108858
(2S,3R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylhexane-1,2,4-triol
CID 162397807
3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]hexane-1,6-diol
CID 154423315

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid?
The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid (CID 71561246) is 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid.
What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid?
The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid is COP(=O)(OC)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid?
The InChIKey is GNIHONVDJKWJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O6PSi/c1-22(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)28-17-16-20(21(23)24)29(25,26-4)27-5/h6-15,20H,16-17H2,1-5H3,(H,23,24).
What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid?
4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid has a molecular weight of 450.54 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid is sourced from PubChem (CID 71561246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).