(4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

C28H34Cl3N7O11Se — CID 158864429

IUPAC(4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC([Se]c2ccccc2)C(N=[N+]=[N-])C1OC(C)=O.[H]/N=C(/OC1OC(C)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C16H19N3O5Se.C12H15Cl3N4O6/c1-9-14(23-10(2)20)15(24-11(3)21)13(18-19-17)16(22-9)25-12-7-5-4-6-8-12;1-4-8(23-5(2)20)9(24-6(3)21)7(18-19-17)10(22-4)25-11(16)12(13,14)15/h4-9,13-16H,1-3H3;4,7-10,16H,1-3H3/b;16-11+
InChIKeyJBAZPXYPOXWGAX-BDVCNMKHSA-N
MW829.94 g/mol
LogP3.94
Rot. Bonds9

About (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

(4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 158864429) has the molecular formula C28H34Cl3N7O11Se and a molecular weight of 829.94 g/mol. Its IUPAC name is (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name(4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID158864429
Molecular FormulaC28H34Cl3N7O11Se
Molecular Weight829.94 g/mol
Exact Mass829.05
IUPAC Name(4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC([Se]c2ccccc2)C(N=[N+]=[N-])C1OC(C)=O.[H]/N=C(/OC1OC(C)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C16H19N3O5Se.C12H15Cl3N4O6/c1-9-14(23-10(2)20)15(24-11(3)21)13(18-19-17)16(22-9)25-12-7-5-4-6-8-12;1-4-8(23-5(2)20)9(24-6(3)21)7(18-19-17)10(22-4)25-11(16)12(13,14)15/h4-9,13-16H,1-3H3;4,7-10,16H,1-3H3/b;16-11+
InChIKeyJBAZPXYPOXWGAX-BDVCNMKHSA-N
XLogP3.94
TPSA254.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.94
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134837586
[(2S,3S,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134837587
6-O-acetyl-2-azido-2-deoxy-3,4-di-O-(3-phenylpropyl)-alpha,beta-D-glucopyranose trichloroacetimidate
CID 131739557
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102449196
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102449197

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 158864429) is (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is CC(=O)OC1C(C)OC([Se]c2ccccc2)C(N=[N+]=[N-])C1OC(C)=O.[H]/N=C(/OC1OC(C)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is JBAZPXYPOXWGAX-BDVCNMKHSA-N. The full InChI is InChI=1S/C16H19N3O5Se.C12H15Cl3N4O6/c1-9-14(23-10(2)20)15(24-11(3)21)13(18-19-17)16(22-9)25-12-7-5-4-6-8-12;1-4-8(23-5(2)20)9(24-6(3)21)7(18-19-17)10(22-4)25-11(16)12(13,14)15/h4-9,13-16H,1-3H3;4,7-10,16H,1-3H3/b;16-11+.
What are the key properties of (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
(4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 829.94 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 158864429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).