[(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate

C36H66Cl3NO11Si3 — CID 177386590

IUPAC[(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
SMILESCC[Si](CC)(CC)OC[C@@]1(O)C(O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@]2(NC(=O)C(Cl)(Cl)Cl)[C@@H]([C@H]3COC(C)(C)O3)[C@H]1OC(=O)[C@H]2OC(C)=O
InChIInChI=1S/C36H66Cl3NO11Si3/c1-13-52(14-2,15-3)46-23-34(44)27-26(25-22-45-33(11,12)49-25)35(40-32(43)36(37,38)39,30(31(42)48-27)47-24(10)41)29(51-54(19-7,20-8)21-9)28(34)50-53(16-4,17-5)18-6/h25-30,44H,13-23H2,1-12H3,(H,40,43)/t25-,26+,27-,28?,29-,30-,34+,35-/m1/s1
InChIKeyDSCHJOUQUKYPFW-VRZHGXTLSA-N
MW879.54 g/mol
LogP7.38
Rot. Bonds19

About [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate

[(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate (PubChem CID 177386590) has the molecular formula C36H66Cl3NO11Si3 and a molecular weight of 879.54 g/mol. Its IUPAC name is [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
PubChem CID177386590
Molecular FormulaC36H66Cl3NO11Si3
Molecular Weight879.54 g/mol
Exact Mass877.30
IUPAC Name[(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
SMILESCC[Si](CC)(CC)OC[C@@]1(O)C(O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@]2(NC(=O)C(Cl)(Cl)Cl)[C@@H]([C@H]3COC(C)(C)O3)[C@H]1OC(=O)[C@H]2OC(C)=O
InChIInChI=1S/C36H66Cl3NO11Si3/c1-13-52(14-2,15-3)46-23-34(44)27-26(25-22-45-33(11,12)49-25)35(40-32(43)36(37,38)39,30(31(42)48-27)47-24(10)41)29(51-54(19-7,20-8)21-9)28(34)50-53(16-4,17-5)18-6/h25-30,44H,13-23H2,1-12H3,(H,40,43)/t25-,26+,27-,28?,29-,30-,34+,35-/m1/s1
InChIKeyDSCHJOUQUKYPFW-VRZHGXTLSA-N
XLogP7.38
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.54
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate?
The IUPAC name of [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate (CID 177386590) is [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate.
What is the SMILES notation for [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate?
The canonical SMILES for [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate is CC[Si](CC)(CC)OC[C@@]1(O)C(O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@]2(NC(=O)C(Cl)(Cl)Cl)[C@@H]([C@H]3COC(C)(C)O3)[C@H]1OC(=O)[C@H]2OC(C)=O.
What is the InChIKey of [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate?
The InChIKey is DSCHJOUQUKYPFW-VRZHGXTLSA-N. The full InChI is InChI=1S/C36H66Cl3NO11Si3/c1-13-52(14-2,15-3)46-23-34(44)27-26(25-22-45-33(11,12)49-25)35(40-32(43)36(37,38)39,30(31(42)48-27)47-24(10)41)29(51-54(19-7,20-8)21-9)28(34)50-53(16-4,17-5)18-6/h25-30,44H,13-23H2,1-12H3,(H,40,43)/t25-,26+,27-,28?,29-,30-,34+,35-/m1/s1.
What are the key properties of [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate?
[(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate has a molecular weight of 879.54 g/mol, XLogP of 7.38, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate is sourced from PubChem (CID 177386590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).