methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate

C21H19N3O8 — CID 53254560

IUPACmethyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C21H19N3O8/c1-29-21(28)16-14(25)15(31-19(26)12-8-4-2-5-9-12)17(18(30-16)23-24-22)32-20(27)13-10-6-3-7-11-13/h2-11,14-18,25H,1H3/t14-,15-,16-,17+,18+/m0/s1
InChIKeyTVYWSWWEZPXHOU-NNPSNHGLSA-N
MW441.40 g/mol
LogP2.01
Rot. Bonds6

About methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate (PubChem CID 53254560) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
PubChem CID53254560
Molecular FormulaC21H19N3O8
Molecular Weight441.40 g/mol
Exact Mass441.12
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C21H19N3O8/c1-29-21(28)16-14(25)15(31-19(26)12-8-4-2-5-9-12)17(18(30-16)23-24-22)32-20(27)13-10-6-3-7-11-13/h2-11,14-18,25H,1H3/t14-,15-,16-,17+,18+/m0/s1
InChIKeyTVYWSWWEZPXHOU-NNPSNHGLSA-N
XLogP2.01
TPSA157.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 53255040
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
[(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
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate
CID 90984151
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate
CID 70948251
[(2R,3R,4S)-5-azido-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 18666645

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate (CID 53254560) is methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?
The InChIKey is TVYWSWWEZPXHOU-NNPSNHGLSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-29-21(28)16-14(25)15(31-19(26)12-8-4-2-5-9-12)17(18(30-16)23-24-22)32-20(27)13-10-6-3-7-11-13/h2-11,14-18,25H,1H3/t14-,15-,16-,17+,18+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate has a molecular weight of 441.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 53254560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).