(3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate

C16H19N3O6S — CID 85180563

IUPAC(3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(N=[N+]=[N-])C(O)C1OC(C)=O
InChIInChI=1S/C16H19N3O6S/c1-9(20)23-8-12-15(24-10(2)21)14(22)13(18-19-17)16(25-12)26-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3
InChIKeyVTRJXWFJTMGEGV-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.04
Rot. Bonds6

About (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate

(3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate (PubChem CID 85180563) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
PubChem CID85180563
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(N=[N+]=[N-])C(O)C1OC(C)=O
InChIInChI=1S/C16H19N3O6S/c1-9(20)23-8-12-15(24-10(2)21)14(22)13(18-19-17)16(25-12)26-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3
InChIKeyVTRJXWFJTMGEGV-UHFFFAOYSA-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 (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate (CID 85180563) is (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(Sc2ccccc2)C(N=[N+]=[N-])C(O)C1OC(C)=O.
What is the InChIKey of (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is VTRJXWFJTMGEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-9(20)23-8-12-15(24-10(2)21)14(22)13(18-19-17)16(25-12)26-11-6-4-3-5-7-11/h3-7,12-16,22H,8H2,1-2H3.
What are the key properties of (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
(3-acetyloxy-5-azido-4-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 (3-acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 85180563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).