[(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

C26H35Cl3N4O7 — CID 58332990

IUPAC[(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)[C@H](O[C@@H]2OC(C)[C@H](C)[C@@H](OCc3ccccc3)C2C)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C26H35Cl3N4O7/c1-13-16(4)37-23(15(3)21(13)36-11-18-9-7-6-8-10-18)39-22-14(2)20(32-33-31)24(40-25(30)26(27,28)29)38-19(22)12-35-17(5)34/h6-10,13-16,19-24,30H,11-12H2,1-5H3/b30-25+/t13-,14+,15?,16?,19?,20?,21+,22+,23-,24?/m0/s1
InChIKeyXEKSLIBHTGECNM-SWQLTPCOSA-N
MW621.95 g/mol
LogP5.94
Rot. Bonds9

About [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 58332990) has the molecular formula C26H35Cl3N4O7 and a molecular weight of 621.95 g/mol. Its IUPAC name is [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID58332990
Molecular FormulaC26H35Cl3N4O7
Molecular Weight621.95 g/mol
Exact Mass620.16
IUPAC Name[(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)[C@H](O[C@@H]2OC(C)[C@H](C)[C@@H](OCc3ccccc3)C2C)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C26H35Cl3N4O7/c1-13-16(4)37-23(15(3)21(13)36-11-18-9-7-6-8-10-18)39-22-14(2)20(32-33-31)24(40-25(30)26(27,28)29)38-19(22)12-35-17(5)34/h6-10,13-16,19-24,30H,11-12H2,1-5H3/b30-25+/t13-,14+,15?,16?,19?,20?,21+,22+,23-,24?/m0/s1
InChIKeyXEKSLIBHTGECNM-SWQLTPCOSA-N
XLogP5.94
TPSA145.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.95
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 58332990) is [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)[C@H](O[C@@H]2OC(C)[C@H](C)[C@@H](OCc3ccccc3)C2C)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is XEKSLIBHTGECNM-SWQLTPCOSA-N. The full InChI is InChI=1S/C26H35Cl3N4O7/c1-13-16(4)37-23(15(3)21(13)36-11-18-9-7-6-8-10-18)39-22-14(2)20(32-33-31)24(40-25(30)26(27,28)29)38-19(22)12-35-17(5)34/h6-10,13-16,19-24,30H,11-12H2,1-5H3/b30-25+/t13-,14+,15?,16?,19?,20?,21+,22+,23-,24?/m0/s1.
What are the key properties of [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 621.95 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,4R,5S)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58332990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).