[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate

C26H46O5Si2 — CID 11156169

IUPAC[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](OC(C)=O)[C@@H](CCC(=O)C#C[Si](C)(C)C)O1
InChIInChI=1S/C26H46O5Si2/c1-11-12-13-14-23(31-33(9,10)26(3,4)5)25-19-24(29-20(2)27)22(30-25)16-15-21(28)17-18-32(6,7)8/h12-13,22-25H,11,14-16,19H2,1-10H3/b13-12+/t22-,23+,24-,25-/m1/s1
InChIKeyDUMLSTRLGFONGA-BDOWTJPHSA-N
MW494.82 g/mol
LogP6.05
Rot. Bonds10

About [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate

[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate (PubChem CID 11156169) has the molecular formula C26H46O5Si2 and a molecular weight of 494.82 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate
PubChem CID11156169
Molecular FormulaC26H46O5Si2
Molecular Weight494.82 g/mol
Exact Mass494.29
IUPAC Name[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](OC(C)=O)[C@@H](CCC(=O)C#C[Si](C)(C)C)O1
InChIInChI=1S/C26H46O5Si2/c1-11-12-13-14-23(31-33(9,10)26(3,4)5)25-19-24(29-20(2)27)22(30-25)16-15-21(28)17-18-32(6,7)8/h12-13,22-25H,11,14-16,19H2,1-10H3/b13-12+/t22-,23+,24-,25-/m1/s1
InChIKeyDUMLSTRLGFONGA-BDOWTJPHSA-N
XLogP6.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.82
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate (CID 11156169) is [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate is CC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](OC(C)=O)[C@@H](CCC(=O)C#C[Si](C)(C)C)O1.
What is the InChIKey of [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate?
The InChIKey is DUMLSTRLGFONGA-BDOWTJPHSA-N. The full InChI is InChI=1S/C26H46O5Si2/c1-11-12-13-14-23(31-33(9,10)26(3,4)5)25-19-24(29-20(2)27)22(30-25)16-15-21(28)17-18-32(6,7)8/h12-13,22-25H,11,14-16,19H2,1-10H3/b13-12+/t22-,23+,24-,25-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate?
[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate has a molecular weight of 494.82 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-oxo-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate is sourced from PubChem (CID 11156169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).