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'}

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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).