benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate

C21H34O4Si — CID 11760648

IUPACbenzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
SMILESCC(C(=O)OCc1ccccc1)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H34O4Si/c1-15(2)19(25-26(7,8)21(4,5)6)18(22)16(3)20(23)24-14-17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3/t16?,19-/m0/s1
InChIKeyNKHQRXFTODIREL-CVMIBEPCSA-N
MW378.59 g/mol
LogP4.98
Rot. Bonds8

About benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate

benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate (PubChem CID 11760648) has the molecular formula C21H34O4Si and a molecular weight of 378.59 g/mol. Its IUPAC name is benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Namebenzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
PubChem CID11760648
Molecular FormulaC21H34O4Si
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Namebenzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
SMILESCC(C(=O)OCc1ccccc1)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H34O4Si/c1-15(2)19(25-26(7,8)21(4,5)6)18(22)16(3)20(23)24-14-17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3/t16?,19-/m0/s1
InChIKeyNKHQRXFTODIREL-CVMIBEPCSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate?
The IUPAC name of benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate (CID 11760648) is benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate.
What is the SMILES notation for benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate?
The canonical SMILES for benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate is CC(C(=O)OCc1ccccc1)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate?
The InChIKey is NKHQRXFTODIREL-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H34O4Si/c1-15(2)19(25-26(7,8)21(4,5)6)18(22)16(3)20(23)24-14-17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3/t16?,19-/m0/s1.
What are the key properties of benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate?
benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate has a molecular weight of 378.59 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate is sourced from PubChem (CID 11760648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).