[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate

C26H25N3O4S — CID 11662915

IUPAC[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H25N3O4S/c1-18-23(33-25(30)20-13-7-3-8-14-20)22(28-29-27)24(31-17-19-11-5-2-6-12-19)26(32-18)34-21-15-9-4-10-16-21/h2-16,18,22-24,26H,17H2,1H3/t18-,22+,23-,24-,26+/m1/s1
InChIKeyXARWDIJCGNMZCR-CTCBWZERSA-N
MW475.57 g/mol
LogP6.01
Rot. Bonds8

About [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate

[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate (PubChem CID 11662915) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
PubChem CID11662915
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H25N3O4S/c1-18-23(33-25(30)20-13-7-3-8-14-20)22(28-29-27)24(31-17-19-11-5-2-6-12-19)26(32-18)34-21-15-9-4-10-16-21/h2-16,18,22-24,26H,17H2,1H3/t18-,22+,23-,24-,26+/m1/s1
InChIKeyXARWDIJCGNMZCR-CTCBWZERSA-N
XLogP6.01
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate
CID 11330747
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 71484314
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 44598557
[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)
CID 161354384
[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate
CID 59982649
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 11398659
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate (CID 11662915) is [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate is C[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate?
The InChIKey is XARWDIJCGNMZCR-CTCBWZERSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-18-23(33-25(30)20-13-7-3-8-14-20)22(28-29-27)24(31-17-19-11-5-2-6-12-19)26(32-18)34-21-15-9-4-10-16-21/h2-16,18,22-24,26H,17H2,1H3/t18-,22+,23-,24-,26+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate?
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate has a molecular weight of 475.57 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 11662915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).