2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one

C17H34O3S2Si — CID 11222682

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one
SMILESCCC(O)C(CCO[Si](C)(C)C(C)(C)C)C(=O)C1SCCCS1
InChIInChI=1S/C17H34O3S2Si/c1-7-14(18)13(15(19)16-21-11-8-12-22-16)9-10-20-23(5,6)17(2,3)4/h13-14,16,18H,7-12H2,1-6H3
InChIKeyYMKYFBWUMYWSQA-UHFFFAOYSA-N
MW378.68 g/mol
LogP4.55
Rot. Bonds8

About 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one

2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one (PubChem CID 11222682) has the molecular formula C17H34O3S2Si and a molecular weight of 378.68 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one
PubChem CID11222682
Molecular FormulaC17H34O3S2Si
Molecular Weight378.68 g/mol
Exact Mass378.17
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one
SMILESCCC(O)C(CCO[Si](C)(C)C(C)(C)C)C(=O)C1SCCCS1
InChIInChI=1S/C17H34O3S2Si/c1-7-14(18)13(15(19)16-21-11-8-12-22-16)9-10-20-23(5,6)17(2,3)4/h13-14,16,18H,7-12H2,1-6H3
InChIKeyYMKYFBWUMYWSQA-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyhexan-2-one
CID 16756247
(3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhexane-1,2,4-triol
CID 10755088
(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
CID 86606837
tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-dimethylsilane
CID 11185456
(3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpentane-2,3-diol
CID 71545770
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2-dimethylpentanoate
CID 124629533
ethyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate
CID 11210874
ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 101084181
methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate
CID 139700390
(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 174046507
[(2R,3R,4S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
CID 71513664
(3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 11425088

Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one (CID 11222682) is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one is CCC(O)C(CCO[Si](C)(C)C(C)(C)C)C(=O)C1SCCCS1.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one?
The InChIKey is YMKYFBWUMYWSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3S2Si/c1-7-14(18)13(15(19)16-21-11-8-12-22-16)9-10-20-23(5,6)17(2,3)4/h13-14,16,18H,7-12H2,1-6H3.
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one?
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one has a molecular weight of 378.68 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one is sourced from PubChem (CID 11222682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).