[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate

C20H21N3O5S — CID 102030801

IUPAC[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate
SMILESCO[C@H]1[C@H](OSc2ccc(C)cc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H21N3O5S/c1-13-8-10-15(11-9-13)29-28-20-18(25-2)17(16(26-20)12-22-23-21)27-19(24)14-6-4-3-5-7-14/h3-11,16-18,20H,12H2,1-2H3/t16-,17-,18-,20+/m1/s1
InChIKeyZFIQFXDTJVBODD-MLYOOKFZSA-N
MW415.47 g/mol
LogP4.29
Rot. Bonds8

About [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate

[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate (PubChem CID 102030801) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate
PubChem CID102030801
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate
SMILESCO[C@H]1[C@H](OSc2ccc(C)cc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H21N3O5S/c1-13-8-10-15(11-9-13)29-28-20-18(25-2)17(16(26-20)12-22-23-21)27-19(24)14-6-4-3-5-7-14/h3-11,16-18,20H,12H2,1-2H3/t16-,17-,18-,20+/m1/s1
InChIKeyZFIQFXDTJVBODD-MLYOOKFZSA-N
XLogP4.29
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 11398659
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate
CID 134865110
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate
CID 91299040
[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 45050103
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
CID 91300658
[(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 162407749

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate (CID 102030801) is [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate is CO[C@H]1[C@H](OSc2ccc(C)cc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate?
The InChIKey is ZFIQFXDTJVBODD-MLYOOKFZSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13-8-10-15(11-9-13)29-28-20-18(25-2)17(16(26-20)12-22-23-21)27-19(24)14-6-4-3-5-7-14/h3-11,16-18,20H,12H2,1-2H3/t16-,17-,18-,20+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate?
[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate has a molecular weight of 415.47 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate is sourced from PubChem (CID 102030801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).