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

C19H24F3N3O8S — CID 121372747

IUPAC[(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCCCCO[C@H]1C(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-OUZBTXLXSA-N
MW511.48 g/mol
LogP3.31
Rot. Bonds11

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

[(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (PubChem CID 121372747) has the molecular formula C19H24F3N3O8S and a molecular weight of 511.48 g/mol. Its IUPAC name is [(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
PubChem CID121372747
Molecular FormulaC19H24F3N3O8S
Molecular Weight511.48 g/mol
Exact Mass511.12
IUPAC Name[(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCCCCO[C@H]1C(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-OUZBTXLXSA-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'}

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

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Related Compounds

1,2-Di-O-acetyl-3-azido-3-deoxy-5-O-(p-toluoyl)-D-ribofuranose
CID 71310755
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CID 11181237
[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate
CID 11520075
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] benzoate
CID 15221395
Bz(-2)[Tf(-3)][TBDMS(-4)]6-deoxy-a-All1Me
CID 101387333
[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 134881088
[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
CID 134933589
1,2-Di-O-acetyl-3-azido-3-deoxy-5-O-benzoyl-D-ribofuranose
CID 13008531
[5-[1-Azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 389363
Bz(-2)[Bz(-3)][Tf(-4)][Bz(-6)]Glc(a)-O-Me
CID 11285119

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (CID 121372747) is [(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is CCCCO[C@H]1C(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,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The InChIKey is NQPJAHAXKROEMZ-OUZBTXLXSA-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,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
[(3S,5S,6R)-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,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 121372747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).