methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate

C16H30O5Si — CID 25170444

IUPACmethyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O
InChIInChI=1S/C16H30O5Si/c1-15(2,3)22(7,8)21-12(16(4,5)10-17)9-11-13(20-11)14(18)19-6/h10-13H,9H2,1-8H3/t11-,12-,13+/m1/s1
InChIKeyVDWYXSADCTVNFV-UPJWGTAASA-N
MW330.50 g/mol
LogP2.93
Rot. Bonds7

About methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate

methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate (PubChem CID 25170444) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate
PubChem CID25170444
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Namemethyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O
InChIInChI=1S/C16H30O5Si/c1-15(2,3)22(7,8)21-12(16(4,5)10-17)9-11-13(20-11)14(18)19-6/h10-13H,9H2,1-8H3/t11-,12-,13+/m1/s1
InChIKeyVDWYXSADCTVNFV-UPJWGTAASA-N
XLogP2.93
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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 (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
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
(2R)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal
CID 10381999
(2R,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-(methoxymethyl)-2-methyloxane-2-carbaldehyde
CID 11256045
(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-one
CID 11725208
(3S)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxooxolan-2-yl]-3-methoxypropanal
CID 49793731
dimethyl (2R,6S)-5-trimethylsilyloxyoxepane-2,6-dicarboxylate
CID 101417173
(2R,3R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-(methoxymethyl)-2-methyloxane-2-carbaldehyde
CID 102271439
(2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal
CID 135776422

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate (CID 25170444) is methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate is COC(=O)[C@H]1O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O.
What is the InChIKey of methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate?
The InChIKey is VDWYXSADCTVNFV-UPJWGTAASA-N. The full InChI is InChI=1S/C16H30O5Si/c1-15(2,3)22(7,8)21-12(16(4,5)10-17)9-11-13(20-11)14(18)19-6/h10-13H,9H2,1-8H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate?
methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate has a molecular weight of 330.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate is sourced from PubChem (CID 25170444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).