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

C27H35Cl3N4O9 — CID 58242339

IUPAC[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)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)C2OC(C)=O)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C27H35Cl3N4O9/c1-13-15(3)39-25(23(40-17(5)36)22(13)38-11-18-9-7-6-8-10-18)42-21-14(2)20(33-34-32)24(43-26(31)27(28,29)30)41-19(21)12-37-16(4)35/h6-10,13-15,19-25,31H,11-12H2,1-5H3/b31-26+/t13-,14+,15?,19?,20?,21+,22+,23?,24?,25-/m0/s1
InChIKeyLMKDNOOGAGKIFW-PLXRXDHDSA-N
MW665.96 g/mol
LogP5.24
Rot. Bonds10

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

[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 58242339) has the molecular formula C27H35Cl3N4O9 and a molecular weight of 665.96 g/mol. Its IUPAC name is [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID58242339
Molecular FormulaC27H35Cl3N4O9
Molecular Weight665.96 g/mol
Exact Mass664.15
IUPAC Name[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)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)C2OC(C)=O)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C27H35Cl3N4O9/c1-13-15(3)39-25(23(40-17(5)36)22(13)38-11-18-9-7-6-8-10-18)42-21-14(2)20(33-34-32)24(43-26(31)27(28,29)30)41-19(21)12-37-16(4)35/h6-10,13-15,19-25,31H,11-12H2,1-5H3/b31-26+/t13-,14+,15?,19?,20?,21+,22+,23?,24?,25-/m0/s1
InChIKeyLMKDNOOGAGKIFW-PLXRXDHDSA-N
XLogP5.24
TPSA171.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.96
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 58242339) is [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)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)C2OC(C)=O)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is LMKDNOOGAGKIFW-PLXRXDHDSA-N. The full InChI is InChI=1S/C27H35Cl3N4O9/c1-13-15(3)39-25(23(40-17(5)36)22(13)38-11-18-9-7-6-8-10-18)42-21-14(2)20(33-34-32)24(43-26(31)27(28,29)30)41-19(21)12-37-16(4)35/h6-10,13-15,19-25,31H,11-12H2,1-5H3/b31-26+/t13-,14+,15?,19?,20?,21+,22+,23?,24?,25-/m0/s1.
What are the key properties of [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 665.96 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58242339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).