(2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one

C13H26O4Si — CID 159285766

IUPAC(2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one
SMILES[2H]C([2H])(O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC)C(=O)[C@@H]1C
InChIInChI=1S/C13H26O4Si/c1-9-10(17-12(15-5)11(9)14)8-16-18(6,7)13(2,3)4/h9-10,12H,8H2,1-7H3/t9-,10-,12+/m1/s1/i8D2
InChIKeyNHXRAFXQONNBFI-MFIAEUDMSA-N
MW276.45 g/mol
LogP2.58
Rot. Bonds4

About (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one

(2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one (PubChem CID 159285766) has the molecular formula C13H26O4Si and a molecular weight of 276.45 g/mol. Its IUPAC name is (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one.

Molecular Properties

Compound Name(2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one
PubChem CID159285766
Molecular FormulaC13H26O4Si
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name(2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one
SMILES[2H]C([2H])(O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC)C(=O)[C@@H]1C
InChIInChI=1S/C13H26O4Si/c1-9-10(17-12(15-5)11(9)14)8-16-18(6,7)13(2,3)4/h9-10,12H,8H2,1-7H3/t9-,10-,12+/m1/s1/i8D2
InChIKeyNHXRAFXQONNBFI-MFIAEUDMSA-N
XLogP2.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one?
The IUPAC name of (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one (CID 159285766) is (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one.
What is the SMILES notation for (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one?
The canonical SMILES for (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one is [2H]C([2H])(O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC)C(=O)[C@@H]1C.
What is the InChIKey of (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one?
The InChIKey is NHXRAFXQONNBFI-MFIAEUDMSA-N. The full InChI is InChI=1S/C13H26O4Si/c1-9-10(17-12(15-5)11(9)14)8-16-18(6,7)13(2,3)4/h9-10,12H,8H2,1-7H3/t9-,10-,12+/m1/s1/i8D2.
What are the key properties of (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one?
(2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one has a molecular weight of 276.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2-methoxy-4-methyloxolan-3-one is sourced from PubChem (CID 159285766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).