tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C33H47NO7Si — CID 11082559

IUPACtert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)CC(=O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H47NO7Si/c1-10-38-29(36)22-24(35)21-28-27(34(33(8,9)40-28)30(37)41-31(2,3)4)23-39-42(32(5,6)7,25-17-13-11-14-18-25)26-19-15-12-16-20-26/h11-20,27-28H,10,21-23H2,1-9H3/t27-,28-/m0/s1
InChIKeyVAJLGRFNBHTZDS-NSOVKSMOSA-N
MW597.83 g/mol
LogP5.22
Rot. Bonds10

About tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11082559) has the molecular formula C33H47NO7Si and a molecular weight of 597.83 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11082559
Molecular FormulaC33H47NO7Si
Molecular Weight597.83 g/mol
Exact Mass597.31
IUPAC Nametert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)CC(=O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H47NO7Si/c1-10-38-29(36)22-24(35)21-28-27(34(33(8,9)40-28)30(37)41-31(2,3)4)23-39-42(32(5,6)7,25-17-13-11-14-18-25)26-19-15-12-16-20-26/h11-20,27-28H,10,21-23H2,1-9H3/t27-,28-/m0/s1
InChIKeyVAJLGRFNBHTZDS-NSOVKSMOSA-N
XLogP5.22
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.83
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11082559) is tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)CC(=O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VAJLGRFNBHTZDS-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H47NO7Si/c1-10-38-29(36)22-24(35)21-28-27(34(33(8,9)40-28)30(37)41-31(2,3)4)23-39-42(32(5,6)7,25-17-13-11-14-18-25)26-19-15-12-16-20-26/h11-20,27-28H,10,21-23H2,1-9H3/t27-,28-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 597.83 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-ethoxy-2,4-dioxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11082559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).