[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate

C21H23N3O6 — CID 134831989

IUPAC[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](O)C(OCc2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C21H23N3O6/c1-27-21-17(23-24-22)19(28-12-14-8-4-2-5-9-14)18(25)16(30-21)13-29-20(26)15-10-6-3-7-11-15/h2-11,16-19,21,25H,12-13H2,1H3/t16?,17?,18-,19?,21+/m1/s1
InChIKeyQOEXLISGNMTLDE-QRVRPOJXSA-N
MW413.43 g/mol
LogP2.84
Rot. Bonds8

About [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate

[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate (PubChem CID 134831989) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
PubChem CID134831989
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](O)C(OCc2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C21H23N3O6/c1-27-21-17(23-24-22)19(28-12-14-8-4-2-5-9-14)18(25)16(30-21)13-29-20(26)15-10-6-3-7-11-15/h2-11,16-19,21,25H,12-13H2,1H3/t16?,17?,18-,19?,21+/m1/s1
InChIKeyQOEXLISGNMTLDE-QRVRPOJXSA-N
XLogP2.84
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.84
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate (CID 134831989) is [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate is CO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](O)C(OCc2ccccc2)C1N=[N+]=[N-].
What is the InChIKey of [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The InChIKey is QOEXLISGNMTLDE-QRVRPOJXSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-27-21-17(23-24-22)19(28-12-14-8-4-2-5-9-14)18(25)16(30-21)13-29-20(26)15-10-6-3-7-11-15/h2-11,16-19,21,25H,12-13H2,1H3/t16?,17?,18-,19?,21+/m1/s1.
What are the key properties of [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?
[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate has a molecular weight of 413.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 134831989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).