methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate

C21H40O6Si — CID 25170448

IUPACmethyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
SMILESCCC(=O)C[C@H]1O[C@H]([C@H](OC)C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C21H40O6Si/c1-11-14(22)12-16-21(5,6)17(27-28(9,10)20(2,3)4)13-15(26-16)18(24-7)19(23)25-8/h15-18H,11-13H2,1-10H3/t15-,16+,17+,18-/m0/s1
InChIKeyQYYAXRUKXMZVAB-MLHJIOFPSA-N
MW416.63 g/mol
LogP4.12
Rot. Bonds8

About methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate

methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate (PubChem CID 25170448) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
PubChem CID25170448
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Namemethyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
SMILESCCC(=O)C[C@H]1O[C@H]([C@H](OC)C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C21H40O6Si/c1-11-14(22)12-16-21(5,6)17(27-28(9,10)20(2,3)4)13-15(26-16)18(24-7)19(23)25-8/h15-18H,11-13H2,1-10H3/t15-,16+,17+,18-/m0/s1
InChIKeyQYYAXRUKXMZVAB-MLHJIOFPSA-N
XLogP4.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate with MolForge

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Related Compounds

methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate
CID 25170444
methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
CID 25170445
methyl (3R)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383532
methyl (3S)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383533
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
methyl (2S,3S,4R,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 10027982
methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 89198256
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyacetyl)cyclohexane-1-carboxylate
CID 142335970
(2R)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal
CID 10381999
(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one
CID 10404545
8-[Dimethyl(propan-2-yl)silyl]oxy-7,7,12,12-tetramethyl-11-(oxan-2-yloxy)-1,4-dioxacyclotetradecane-9,10-dione
CID 10505563

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate?
The IUPAC name of methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate (CID 25170448) is methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate.
What is the SMILES notation for methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate?
The canonical SMILES for methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate is CCC(=O)C[C@H]1O[C@H]([C@H](OC)C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate?
The InChIKey is QYYAXRUKXMZVAB-MLHJIOFPSA-N. The full InChI is InChI=1S/C21H40O6Si/c1-11-14(22)12-16-21(5,6)17(27-28(9,10)20(2,3)4)13-15(26-16)18(24-7)19(23)25-8/h15-18H,11-13H2,1-10H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate?
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate has a molecular weight of 416.63 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate is sourced from PubChem (CID 25170448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).