[(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate

C21H34O4Si2 — CID 100964173

IUPAC[(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](C#C[Si](C)(C)C)O[C@@H]1C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O4Si2/c1-17(22)24-20-13-12-18(14-16-26(5,6)7)25-19(20)11-10-15-23-27(8,9)21(2,3)4/h12-13,18-20H,15H2,1-9H3/t18-,19+,20-/m0/s1
InChIKeyFDMOOWIHTWRGTC-ZCNNSNEGSA-N
MW406.67 g/mol
LogP4.15
Rot. Bonds3

About [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 100964173) has the molecular formula C21H34O4Si2 and a molecular weight of 406.67 g/mol. Its IUPAC name is [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID100964173
Molecular FormulaC21H34O4Si2
Molecular Weight406.67 g/mol
Exact Mass406.20
IUPAC Name[(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](C#C[Si](C)(C)C)O[C@@H]1C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O4Si2/c1-17(22)24-20-13-12-18(14-16-26(5,6)7)25-19(20)11-10-15-23-27(8,9)21(2,3)4/h12-13,18-20H,15H2,1-9H3/t18-,19+,20-/m0/s1
InChIKeyFDMOOWIHTWRGTC-ZCNNSNEGSA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.67
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 100964173) is [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](C#C[Si](C)(C)C)O[C@@H]1C#CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is FDMOOWIHTWRGTC-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H34O4Si2/c1-17(22)24-20-13-12-18(14-16-26(5,6)7)25-19(20)11-10-15-23-27(8,9)21(2,3)4/h12-13,18-20H,15H2,1-9H3/t18-,19+,20-/m0/s1.
What are the key properties of [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 406.67 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 100964173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).