[(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate

C19H24F3N3O8S — CID 118883343

IUPAC[(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCCCCOC1C(N=[N+]=[N-])[C@H](OS(=O)(=O)C(F)(F)F)C(COC(=O)c2ccccc2)O[C@@H]1OC
InChIInChI=1S/C19H24F3N3O8S/c1-3-4-10-30-16-14(24-25-23)15(33-34(27,28)19(20,21)22)13(32-18(16)29-2)11-31-17(26)12-8-6-5-7-9-12/h5-9,13-16,18H,3-4,10-11H2,1-2H3/t13?,14?,15-,16?,18+/m1/s1
InChIKeyNQPJAHAXKROEMZ-WIXNPGLQSA-N
MW511.48 g/mol
LogP3.31
Rot. Bonds11

About [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate

[(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (PubChem CID 118883343) has the molecular formula C19H24F3N3O8S and a molecular weight of 511.48 g/mol. Its IUPAC name is [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
PubChem CID118883343
Molecular FormulaC19H24F3N3O8S
Molecular Weight511.48 g/mol
Exact Mass511.12
IUPAC Name[(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCCCCOC1C(N=[N+]=[N-])[C@H](OS(=O)(=O)C(F)(F)F)C(COC(=O)c2ccccc2)O[C@@H]1OC
InChIInChI=1S/C19H24F3N3O8S/c1-3-4-10-30-16-14(24-25-23)15(33-34(27,28)19(20,21)22)13(32-18(16)29-2)11-31-17(26)12-8-6-5-7-9-12/h5-9,13-16,18H,3-4,10-11H2,1-2H3/t13?,14?,15-,16?,18+/m1/s1
InChIKeyNQPJAHAXKROEMZ-WIXNPGLQSA-N
XLogP3.31
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (CID 118883343) is [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is CCCCOC1C(N=[N+]=[N-])[C@H](OS(=O)(=O)C(F)(F)F)C(COC(=O)c2ccccc2)O[C@@H]1OC.
What is the InChIKey of [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The InChIKey is NQPJAHAXKROEMZ-WIXNPGLQSA-N. The full InChI is InChI=1S/C19H24F3N3O8S/c1-3-4-10-30-16-14(24-25-23)15(33-34(27,28)19(20,21)22)13(32-18(16)29-2)11-31-17(26)12-8-6-5-7-9-12/h5-9,13-16,18H,3-4,10-11H2,1-2H3/t13?,14?,15-,16?,18+/m1/s1.
What are the key properties of [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
[(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate has a molecular weight of 511.48 g/mol, XLogP of 3.31, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 118883343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).