[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate

C22H21N3O6 — CID 123661373

IUPAC[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate
SMILESC=CCC1(O)OC[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6/c1-2-13-22(28)19(31-21(27)16-11-7-4-8-12-16)18(17(14-29-22)24-25-23)30-20(26)15-9-5-3-6-10-15/h2-12,17-19,28H,1,13-14H2/t17-,18-,19-,22?/m0/s1
InChIKeyWZCXMKMPJQQOAL-KDLWQYFGSA-N
MW423.43 g/mol
LogP3.41
Rot. Bonds7

About [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate

[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate (PubChem CID 123661373) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate
PubChem CID123661373
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate
SMILESC=CCC1(O)OC[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6/c1-2-13-22(28)19(31-21(27)16-11-7-4-8-12-16)18(17(14-29-22)24-25-23)30-20(26)15-9-5-3-6-10-15/h2-12,17-19,28H,1,13-14H2/t17-,18-,19-,22?/m0/s1
InChIKeyWZCXMKMPJQQOAL-KDLWQYFGSA-N
XLogP3.41
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate
CID 102035211
sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide
CID 158096044
[(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone
CID 123325735
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate
CID 11417942
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 132514488
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
CID 140895417
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate
CID 10698748
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate?
The IUPAC name of [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate (CID 123661373) is [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate.
What is the SMILES notation for [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate?
The canonical SMILES for [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate is C=CCC1(O)OC[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate?
The InChIKey is WZCXMKMPJQQOAL-KDLWQYFGSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-2-13-22(28)19(31-21(27)16-11-7-4-8-12-16)18(17(14-29-22)24-25-23)30-20(26)15-9-5-3-6-10-15/h2-12,17-19,28H,1,13-14H2/t17-,18-,19-,22?/m0/s1.
What are the key properties of [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate?
[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate has a molecular weight of 423.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate is sourced from PubChem (CID 123661373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).