[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate

C15H18N4O6S — CID 39355205

IUPAC[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate
SMILESCO[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]2OC(c3ccccc3)=N[C@@H]12
InChIInChI=1S/C15H18N4O6S/c1-22-15-11-13(24-14(18-11)9-6-4-3-5-7-9)12(25-26(2,20)21)10(23-15)8-17-19-16/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13+,15-/m1/s1
InChIKeyDIKMJWMRYYETRX-XLFUENPSSA-N
MW382.40 g/mol
LogP1.23
Rot. Bonds6

About [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate

[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate (PubChem CID 39355205) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate
PubChem CID39355205
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate
SMILESCO[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]2OC(c3ccccc3)=N[C@@H]12
InChIInChI=1S/C15H18N4O6S/c1-22-15-11-13(24-14(18-11)9-6-4-3-5-7-9)12(25-26(2,20)21)10(23-15)8-17-19-16/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13+,15-/m1/s1
InChIKeyDIKMJWMRYYETRX-XLFUENPSSA-N
XLogP1.23
TPSA132.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate with MolForge

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Related Compounds

[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 45050103
[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
CID 4264128
[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
CID 92840871
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
(2R,3S,4S,5R,6S)-2-(azidomethyl)-3,4,5,6-tetramethoxyoxane
CID 101153108
(3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate
CID 159192913
(2R,3R,4R,5S)-2-(azidomethyl)-5-methoxyoxolane-3,4-diol
CID 130763721
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate
CID 98172534
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate?
The IUPAC name of [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate (CID 39355205) is [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate.
What is the SMILES notation for [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate?
The canonical SMILES for [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate is CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]2OC(c3ccccc3)=N[C@@H]12.
What is the InChIKey of [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate?
The InChIKey is DIKMJWMRYYETRX-XLFUENPSSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-22-15-11-13(24-14(18-11)9-6-4-3-5-7-9)12(25-26(2,20)21)10(23-15)8-17-19-16/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13+,15-/m1/s1.
What are the key properties of [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate?
[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate has a molecular weight of 382.40 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate is sourced from PubChem (CID 39355205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).