[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate

C19H25BrO7Si — CID 640393

IUPAC[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C#CBr
InChIInChI=1S/C19H25BrO7Si/c1-12(21)24-11-17-15(7-9-20)18(25-13(2)22)19(26-14(3)23)16(27-17)8-10-28(4,5)6/h15-19H,11H2,1-6H3/t15-,16-,17-,18+,19+/m1/s1
InChIKeyIDLHRTLQYNPNPZ-QQXKLLMISA-N
MW473.39 g/mol
LogP2.03
Rot. Bonds4

About [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate (PubChem CID 640393) has the molecular formula C19H25BrO7Si and a molecular weight of 473.39 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
PubChem CID640393
Molecular FormulaC19H25BrO7Si
Molecular Weight473.39 g/mol
Exact Mass472.06
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C#CBr
InChIInChI=1S/C19H25BrO7Si/c1-12(21)24-11-17-15(7-9-20)18(25-13(2)22)19(26-14(3)23)16(27-17)8-10-28(4,5)6/h15-19H,11H2,1-6H3/t15-,16-,17-,18+,19+/m1/s1
InChIKeyIDLHRTLQYNPNPZ-QQXKLLMISA-N
XLogP2.03
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate (CID 640393) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C#CBr.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
The InChIKey is IDLHRTLQYNPNPZ-QQXKLLMISA-N. The full InChI is InChI=1S/C19H25BrO7Si/c1-12(21)24-11-17-15(7-9-20)18(25-13(2)22)19(26-14(3)23)16(27-17)8-10-28(4,5)6/h15-19H,11H2,1-6H3/t15-,16-,17-,18+,19+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate has a molecular weight of 473.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-(2-bromoethynyl)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 640393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).