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

C21H42O6Si2 — CID 134959796

IUPACmethyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate
SMILESCOC(=O)C[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/c1-20(2,3)28(8,9)25-14-17-19(27-29(10,11)21(4,5)6)16(22)12-15(26-17)13-18(23)24-7/h15,17,19H,12-14H2,1-11H3/t15-,17+,19-/m0/s1
InChIKeyFQVCGYHKPSQIAT-WDYCEAGBSA-N
MW446.73 g/mol
LogP4.69
Rot. Bonds7

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

methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate (PubChem CID 134959796) has the molecular formula C21H42O6Si2 and a molecular weight of 446.73 g/mol. Its IUPAC name is methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate
PubChem CID134959796
Molecular FormulaC21H42O6Si2
Molecular Weight446.73 g/mol
Exact Mass446.25
IUPAC Namemethyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate
SMILESCOC(=O)C[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/c1-20(2,3)28(8,9)25-14-17-19(27-29(10,11)21(4,5)6)16(22)12-15(26-17)13-18(23)24-7/h15,17,19H,12-14H2,1-11H3/t15-,17+,19-/m0/s1
InChIKeyFQVCGYHKPSQIAT-WDYCEAGBSA-N
XLogP4.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 54.69
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 methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate (CID 134959796) is methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate is COC(=O)C[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 methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate?
The InChIKey is FQVCGYHKPSQIAT-WDYCEAGBSA-N. The full InChI is InChI=1S/C21H42O6Si2/c1-20(2,3)28(8,9)25-14-17-19(27-29(10,11)21(4,5)6)16(22)12-15(26-17)13-18(23)24-7/h15,17,19H,12-14H2,1-11H3/t15-,17+,19-/m0/s1.
What are the key properties of methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate?
methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate has a molecular weight of 446.73 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate is sourced from PubChem (CID 134959796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).