[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate

C53H72O8Si2 — CID 101414688

IUPAC[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESCO[C@@]1(C[C@@H]2C/C(=C/CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CO)O2)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C53H72O8Si2/c1-40(55)59-49-37-42(32-34-58-63(51(5,6)7,47-27-19-13-20-28-47)48-29-21-14-22-30-48)61-53(56-10,52(49,8)9)38-43-35-41(36-44(39-54)60-43)31-33-57-62(50(2,3)4,45-23-15-11-16-24-45)46-25-17-12-18-26-46/h11-31,42-44,49,54H,32-39H2,1-10H3/b41-31-/t42-,43+,44-,49+,53+/m1/s1
InChIKeyVVFWUFQIXWFDJW-WMHQWKBOSA-N
MW893.32 g/mol
LogP8.48
Rot. Bonds16

About [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate

[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (PubChem CID 101414688) has the molecular formula C53H72O8Si2 and a molecular weight of 893.32 g/mol. Its IUPAC name is [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
PubChem CID101414688
Molecular FormulaC53H72O8Si2
Molecular Weight893.32 g/mol
Exact Mass892.48
IUPAC Name[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESCO[C@@]1(C[C@@H]2C/C(=C/CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CO)O2)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C53H72O8Si2/c1-40(55)59-49-37-42(32-34-58-63(51(5,6)7,47-27-19-13-20-28-47)48-29-21-14-22-30-48)61-53(56-10,52(49,8)9)38-43-35-41(36-44(39-54)60-43)31-33-57-62(50(2,3)4,45-23-15-11-16-24-45)46-25-17-12-18-26-46/h11-31,42-44,49,54H,32-39H2,1-10H3/b41-31-/t42-,43+,44-,49+,53+/m1/s1
InChIKeyVVFWUFQIXWFDJW-WMHQWKBOSA-N
XLogP8.48
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.32
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (CID 101414688) is [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is CO[C@@]1(C[C@@H]2C/C(=C/CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CO)O2)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C.
What is the InChIKey of [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The InChIKey is VVFWUFQIXWFDJW-WMHQWKBOSA-N. The full InChI is InChI=1S/C53H72O8Si2/c1-40(55)59-49-37-42(32-34-58-63(51(5,6)7,47-27-19-13-20-28-47)48-29-21-14-22-30-48)61-53(56-10,52(49,8)9)38-43-35-41(36-44(39-54)60-43)31-33-57-62(50(2,3)4,45-23-15-11-16-24-45)46-25-17-12-18-26-46/h11-31,42-44,49,54H,32-39H2,1-10H3/b41-31-/t42-,43+,44-,49+,53+/m1/s1.
What are the key properties of [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate has a molecular weight of 893.32 g/mol, XLogP of 8.48, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 101414688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).