[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate

C20H19N3O5S — CID 10835542

IUPAC[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate
SMILESCO[C@@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H19N3O5S/c1-26-20-16(22-23-21)17(28-19(25)14-10-6-3-7-11-14)15(29-20)12-27-18(24)13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3/t15-,16+,17-,20-/m1/s1
InChIKeyUPKAJFQHCKCSRH-AXVVYFOYSA-N
MW413.46 g/mol
LogP3.84
Rot. Bonds7

About [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate

[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate (PubChem CID 10835542) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate
PubChem CID10835542
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate
SMILESCO[C@@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H19N3O5S/c1-26-20-16(22-23-21)17(28-19(25)14-10-6-3-7-11-14)15(29-20)12-27-18(24)13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3/t15-,16+,17-,20-/m1/s1
InChIKeyUPKAJFQHCKCSRH-AXVVYFOYSA-N
XLogP3.84
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.84
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'}

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Related Compounds

[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate
CID 10816149
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
CID 140895417
[(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate
CID 146619597
[(2R,3R,4S)-5-azido-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 18666645
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate
CID 54476303
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
CID 89457548
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate (CID 10835542) is [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate is CO[C@@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate?
The InChIKey is UPKAJFQHCKCSRH-AXVVYFOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-26-20-16(22-23-21)17(28-19(25)14-10-6-3-7-11-14)15(29-20)12-27-18(24)13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3/t15-,16+,17-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate?
[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate has a molecular weight of 413.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 10835542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).