4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one

C20H40O6Si — CID 101232396

IUPAC4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCOCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)(C)O[C@@H]1CCC(C)=O
InChIInChI=1S/C20H40O6Si/c1-15(21)10-11-17-18(26-20(5,6)25-17)12-16(23-14-22-7)13-24-27(8,9)19(2,3)4/h16-18H,10-14H2,1-9H3/t16-,17+,18-/m0/s1
InChIKeyHIJLFUSJDQRDJG-KSZLIROESA-N
MW404.62 g/mol
LogP4.28
Rot. Bonds11

About 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one

4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one (PubChem CID 101232396) has the molecular formula C20H40O6Si and a molecular weight of 404.62 g/mol. Its IUPAC name is 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
PubChem CID101232396
Molecular FormulaC20H40O6Si
Molecular Weight404.62 g/mol
Exact Mass404.26
IUPAC Name4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCOCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)(C)O[C@@H]1CCC(C)=O
InChIInChI=1S/C20H40O6Si/c1-15(21)10-11-17-18(26-20(5,6)25-17)12-16(23-14-22-7)13-24-27(8,9)19(2,3)4/h16-18H,10-14H2,1-9H3/t16-,17+,18-/m0/s1
InChIKeyHIJLFUSJDQRDJG-KSZLIROESA-N
XLogP4.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
CID 25198005
methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
ethyl 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135028246
[(4R,5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11152254
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11471775
2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138967635
[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 73026809
[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 174237468
2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 72993760
tert-butyl-[2-(methoxymethoxy)but-3-enoxy]-dimethylsilane
CID 76778047
(2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)butan-2-ol
CID 101252863
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The IUPAC name of 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one (CID 101232396) is 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The canonical SMILES for 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one is COCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)(C)O[C@@H]1CCC(C)=O.
What is the InChIKey of 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The InChIKey is HIJLFUSJDQRDJG-KSZLIROESA-N. The full InChI is InChI=1S/C20H40O6Si/c1-15(21)10-11-17-18(26-20(5,6)25-17)12-16(23-14-22-7)13-24-27(8,9)19(2,3)4/h16-18H,10-14H2,1-9H3/t16-,17+,18-/m0/s1.
What are the key properties of 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one has a molecular weight of 404.62 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one is sourced from PubChem (CID 101232396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).