(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one

C17H34O4Si — CID 13070171

IUPAC(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
SMILESCCCC[C@H]1CC(=O)[C@H](OC)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C17H34O4Si/c1-8-9-10-13-11-14(18)16(19-5)15(21-13)12-20-22(6,7)17(2,3)4/h13,15-16H,8-12H2,1-7H3/t13-,15+,16-/m0/s1
InChIKeyQXHQERKKXIIZKN-IMJJTQAJSA-N
MW330.54 g/mol
LogP3.94
Rot. Bonds7

About (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one

(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one (PubChem CID 13070171) has the molecular formula C17H34O4Si and a molecular weight of 330.54 g/mol. Its IUPAC name is (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one.

Molecular Properties

Compound Name(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
PubChem CID13070171
Molecular FormulaC17H34O4Si
Molecular Weight330.54 g/mol
Exact Mass330.22
IUPAC Name(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
SMILESCCCC[C@H]1CC(=O)[C@H](OC)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C17H34O4Si/c1-8-9-10-13-11-14(18)16(19-5)15(21-13)12-20-22(6,7)17(2,3)4/h13,15-16H,8-12H2,1-7H3/t13-,15+,16-/m0/s1
InChIKeyQXHQERKKXIIZKN-IMJJTQAJSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,6R)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070170
methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate
CID 134959796
1-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butane-2,3-dione
CID 10864188
(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2-carbaldehyde
CID 11036533
(2r,3r,4s,5s)-2-Acetyl-3-(t-butyldimethylsilyloxy)-4-methoxy-5-methyl-tetrahydropyran
CID 11141191
(2R,3R,6S)-6-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 23253062
(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-one
CID 23253063
(2R,3R,6S)-6-butan-2-yl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 23253064
1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione
CID 23631140
(2R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hexyloxan-4-one
CID 101354245
(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 102409648
(2R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2-carbaldehyde
CID 134833656

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one?
The IUPAC name of (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one (CID 13070171) is (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one.
What is the SMILES notation for (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one?
The canonical SMILES for (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one is CCCC[C@H]1CC(=O)[C@H](OC)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one?
The InChIKey is QXHQERKKXIIZKN-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H34O4Si/c1-8-9-10-13-11-14(18)16(19-5)15(21-13)12-20-22(6,7)17(2,3)4/h13,15-16H,8-12H2,1-7H3/t13-,15+,16-/m0/s1.
What are the key properties of (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one?
(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one has a molecular weight of 330.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one is sourced from PubChem (CID 13070171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).