[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate

C21H42O6Si2 — CID 175059571

IUPAC[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H42O6Si2/c1-12-17(23)26-18-13-15(22)19(27-29(10,11)21(5,6)7)16(25-18)14-24-28(8,9)20(2,3)4/h16,18-19H,12-14H2,1-11H3/t16-,18+,19+/m1/s1
InChIKeyXDIAQPVENWSKCO-NEWSRXKRSA-N
MW446.73 g/mol
LogP5.04
Rot. Bonds7

About [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate

[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate (PubChem CID 175059571) has the molecular formula C21H42O6Si2 and a molecular weight of 446.73 g/mol. Its IUPAC name is [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate
PubChem CID175059571
Molecular FormulaC21H42O6Si2
Molecular Weight446.73 g/mol
Exact Mass446.25
IUPAC Name[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H42O6Si2/c1-12-17(23)26-18-13-15(22)19(27-29(10,11)21(5,6)7)16(25-18)14-24-28(8,9)20(2,3)4/h16,18-19H,12-14H2,1-11H3/t16-,18+,19+/m1/s1
InChIKeyXDIAQPVENWSKCO-NEWSRXKRSA-N
XLogP5.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate?
The IUPAC name of [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate (CID 175059571) is [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate.
What is the SMILES notation for [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate?
The canonical SMILES for [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate is CCC(=O)O[C@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate?
The InChIKey is XDIAQPVENWSKCO-NEWSRXKRSA-N. The full InChI is InChI=1S/C21H42O6Si2/c1-12-17(23)26-18-13-15(22)19(27-29(10,11)21(5,6)7)16(25-18)14-24-28(8,9)20(2,3)4/h16,18-19H,12-14H2,1-11H3/t16-,18+,19+/m1/s1.
What are the key properties of [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate?
[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate has a molecular weight of 446.73 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl] propanoate is sourced from PubChem (CID 175059571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).