[(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate

C17H19BrFN3O5S — CID 148811308

IUPAC[(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C17H19BrFN3O5S/c1-8-15(21-22-20)16(26-10(3)24)14(7-25-9(2)23)27-17(8)28-11-4-5-13(19)12(18)6-11/h4-6,8,14-17H,7H2,1-3H3/t8?,14?,15-,16+,17-/m1/s1
InChIKeyOPYRYJKTTUKVLI-YUSGPYHJSA-N
MW476.32 g/mol
LogP4.22
Rot. Bonds6

About [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate

[(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate (PubChem CID 148811308) has the molecular formula C17H19BrFN3O5S and a molecular weight of 476.32 g/mol. Its IUPAC name is [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
PubChem CID148811308
Molecular FormulaC17H19BrFN3O5S
Molecular Weight476.32 g/mol
Exact Mass475.02
IUPAC Name[(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C17H19BrFN3O5S/c1-8-15(21-22-20)16(26-10(3)24)14(7-25-9(2)23)27-17(8)28-11-4-5-13(19)12(18)6-11/h4-6,8,14-17H,7H2,1-3H3/t8?,14?,15-,16+,17-/m1/s1
InChIKeyOPYRYJKTTUKVLI-YUSGPYHJSA-N
XLogP4.22
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
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 [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate (CID 148811308) is [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The InChIKey is OPYRYJKTTUKVLI-YUSGPYHJSA-N. The full InChI is InChI=1S/C17H19BrFN3O5S/c1-8-15(21-22-20)16(26-10(3)24)14(7-25-9(2)23)27-17(8)28-11-4-5-13(19)12(18)6-11/h4-6,8,14-17H,7H2,1-3H3/t8?,14?,15-,16+,17-/m1/s1.
What are the key properties of [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
[(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate has a molecular weight of 476.32 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-3-acetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 148811308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).