[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate

C52H62Cl6N2O12Si — CID 16739865

IUPAC[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COCc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C52H62Cl6N2O12Si/c1-33(61)68-42-38(31-64-27-34-19-11-7-12-20-34)69-46(40(59-48(62)51(53,54)55)44(42)66-29-36-23-15-9-16-24-36)71-43-39(32-65-28-35-21-13-8-14-22-35)70-47(72-73(5,6)50(2,3)4)41(60-49(63)52(56,57)58)45(43)67-30-37-25-17-10-18-26-37/h7-26,38-47H,27-32H2,1-6H3,(H,59,62)(H,60,63)/t38-,39-,40-,41-,42-,43-,44-,45-,46+,47+/m1/s1
InChIKeyOHRMMVHPNQEBRF-XCUHVZCYSA-N
MW1147.87 g/mol
LogP10.09
Rot. Bonds21

About [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate (PubChem CID 16739865) has the molecular formula C52H62Cl6N2O12Si and a molecular weight of 1147.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate
PubChem CID16739865
Molecular FormulaC52H62Cl6N2O12Si
Molecular Weight1147.87 g/mol
Exact Mass1144.22
IUPAC Name[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COCc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C52H62Cl6N2O12Si/c1-33(61)68-42-38(31-64-27-34-19-11-7-12-20-34)69-46(40(59-48(62)51(53,54)55)44(42)66-29-36-23-15-9-16-24-36)71-43-39(32-65-28-35-21-13-8-14-22-35)70-47(72-73(5,6)50(2,3)4)41(60-49(63)52(56,57)58)45(43)67-30-37-25-17-10-18-26-37/h7-26,38-47H,27-32H2,1-6H3,(H,59,62)(H,60,63)/t38-,39-,40-,41-,42-,43-,44-,45-,46+,47+/m1/s1
InChIKeyOHRMMVHPNQEBRF-XCUHVZCYSA-N
XLogP10.09
TPSA158.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.87
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate (CID 16739865) is [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COCc2ccccc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is OHRMMVHPNQEBRF-XCUHVZCYSA-N. The full InChI is InChI=1S/C52H62Cl6N2O12Si/c1-33(61)68-42-38(31-64-27-34-19-11-7-12-20-34)69-46(40(59-48(62)51(53,54)55)44(42)66-29-36-23-15-9-16-24-36)71-43-39(32-65-28-35-21-13-8-14-22-35)70-47(72-73(5,6)50(2,3)4)41(60-49(63)52(56,57)58)45(43)67-30-37-25-17-10-18-26-37/h7-26,38-47H,27-32H2,1-6H3,(H,59,62)(H,60,63)/t38-,39-,40-,41-,42-,43-,44-,45-,46+,47+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 1147.87 g/mol, XLogP of 10.09, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-[(2,2,2-trichloroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 16739865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).