[(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate

C16H19N3O6S — CID 118408669

IUPAC[(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C16H19N3O6S/c1-9(20)23-8-12-14(22)13(18-19-17)15(24-10(2)21)16(25-12)26-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3/t12?,13?,14-,15-,16-/m0/s1
InChIKeyAHEHCYUVVJXLOT-XJCPWDRGSA-N
MW381.41 g/mol
LogP2.04
Rot. Bonds6

About [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate

[(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 118408669) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID118408669
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name[(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C16H19N3O6S/c1-9(20)23-8-12-14(22)13(18-19-17)15(24-10(2)21)16(25-12)26-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3/t12?,13?,14-,15-,16-/m0/s1
InChIKeyAHEHCYUVVJXLOT-XJCPWDRGSA-N
XLogP2.04
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 118408669) is [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1O.
What is the InChIKey of [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is AHEHCYUVVJXLOT-XJCPWDRGSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-9(20)23-8-12-14(22)13(18-19-17)15(24-10(2)21)16(25-12)26-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3/t12?,13?,14-,15-,16-/m0/s1.
What are the key properties of [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 381.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 118408669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).