(3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one

C21H46O3Si2 — CID 87954170

IUPAC(3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one
SMILESCC[Si](CC)(OCC[C@H](O[Si](CC)(CC)C(C)(C)C)C(C)=O)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-12-25(13-2,20(6,7)8)23-17-16-19(18(5)22)24-26(14-3,15-4)21(9,10)11/h19H,12-17H2,1-11H3/t19-/m0/s1
InChIKeyULVAZCRJOGQQQJ-IBGZPJMESA-N
MW402.77 g/mol
LogP6.94
Rot. Bonds11

About (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one

(3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one (PubChem CID 87954170) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one.

Molecular Properties

Compound Name(3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one
PubChem CID87954170
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Name(3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one
SMILESCC[Si](CC)(OCC[C@H](O[Si](CC)(CC)C(C)(C)C)C(C)=O)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-12-25(13-2,20(6,7)8)23-17-16-19(18(5)22)24-26(14-3,15-4)21(9,10)11/h19H,12-17H2,1-11H3/t19-/m0/s1
InChIKeyULVAZCRJOGQQQJ-IBGZPJMESA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one?
The IUPAC name of (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one (CID 87954170) is (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one.
What is the SMILES notation for (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one?
The canonical SMILES for (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one is CC[Si](CC)(OCC[C@H](O[Si](CC)(CC)C(C)(C)C)C(C)=O)C(C)(C)C.
What is the InChIKey of (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one?
The InChIKey is ULVAZCRJOGQQQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-12-25(13-2,20(6,7)8)23-17-16-19(18(5)22)24-26(14-3,15-4)21(9,10)11/h19H,12-17H2,1-11H3/t19-/m0/s1.
What are the key properties of (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one?
(3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one has a molecular weight of 402.77 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one is sourced from PubChem (CID 87954170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).