methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate

C15H28O5Si — CID 134945877

IUPACmethyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C[C@@H](O)[C@@H]1O[C@@H]1CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C15H28O5Si/c1-10(14(17)18-5)8-11(16)13-12(20-13)9-19-21(6,7)15(2,3)4/h11-13,16H,1,8-9H2,2-7H3/t11-,12-,13+/m1/s1
InChIKeyCUUNOYVRWXBNHG-UPJWGTAASA-N
MW316.47 g/mol
LogP2.26
Rot. Bonds7

About methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate

methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate (PubChem CID 134945877) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate
PubChem CID134945877
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Namemethyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C[C@@H](O)[C@@H]1O[C@@H]1CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C15H28O5Si/c1-10(14(17)18-5)8-11(16)13-12(20-13)9-19-21(6,7)15(2,3)4/h11-13,16H,1,8-9H2,2-7H3/t11-,12-,13+/m1/s1
InChIKeyCUUNOYVRWXBNHG-UPJWGTAASA-N
XLogP2.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate (CID 134945877) is methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate is C=C(C[C@@H](O)[C@@H]1O[C@@H]1CO[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate?
The InChIKey is CUUNOYVRWXBNHG-UPJWGTAASA-N. The full InChI is InChI=1S/C15H28O5Si/c1-10(14(17)18-5)8-11(16)13-12(20-13)9-19-21(6,7)15(2,3)4/h11-13,16H,1,8-9H2,2-7H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate?
methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate has a molecular weight of 316.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 134945877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).