[(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

C18H23N3O9S — CID 10456799

IUPAC[(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C18H23N3O9S/c1-10-5-7-13(8-6-10)31(24,25)27-9-14-16(28-11(2)22)15(20-21-19)17(29-12(3)23)18(26-4)30-14/h5-8,14-18H,9H2,1-4H3/t14-,15-,16-,17+,18+/m1/s1
InChIKeyUQCWUQZAUWAERR-DZVNLGKHSA-N
MW457.46 g/mol
LogP1.61
Rot. Bonds8

About [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

[(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 10456799) has the molecular formula C18H23N3O9S and a molecular weight of 457.46 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID10456799
Molecular FormulaC18H23N3O9S
Molecular Weight457.46 g/mol
Exact Mass457.12
IUPAC Name[(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C18H23N3O9S/c1-10-5-7-13(8-6-10)31(24,25)27-9-14-16(28-11(2)22)15(20-21-19)17(29-12(3)23)18(26-4)30-14/h5-8,14-18H,9H2,1-4H3/t14-,15-,16-,17+,18+/m1/s1
InChIKeyUQCWUQZAUWAERR-DZVNLGKHSA-N
XLogP1.61
TPSA163.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 10456799) is [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is UQCWUQZAUWAERR-DZVNLGKHSA-N. The full InChI is InChI=1S/C18H23N3O9S/c1-10-5-7-13(8-6-10)31(24,25)27-9-14-16(28-11(2)22)15(20-21-19)17(29-12(3)23)18(26-4)30-14/h5-8,14-18H,9H2,1-4H3/t14-,15-,16-,17+,18+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 457.46 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-5-acetyloxy-4-azido-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 10456799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).