[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

C19H23N3O7S — CID 102448422

IUPAC[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Sc2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H23N3O7S/c1-10-5-7-14(8-6-10)30-19-16(21-22-20)18(28-13(4)25)17(27-12(3)24)15(29-19)9-26-11(2)23/h5-8,15-19H,9H2,1-4H3/t15-,16-,17-,18-,19?/m1/s1
InChIKeyKETOCWAVUKUWCF-XTHKVDEBSA-N
MW437.47 g/mol
LogP2.92
Rot. Bonds7

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 102448422) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID102448422
Molecular FormulaC19H23N3O7S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Sc2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H23N3O7S/c1-10-5-7-14(8-6-10)30-19-16(21-22-20)18(28-13(4)25)17(27-12(3)24)15(29-19)9-26-11(2)23/h5-8,15-19H,9H2,1-4H3/t15-,16-,17-,18-,19?/m1/s1
InChIKeyKETOCWAVUKUWCF-XTHKVDEBSA-N
XLogP2.92
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (CID 102448422) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Sc2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is KETOCWAVUKUWCF-XTHKVDEBSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-10-5-7-14(8-6-10)30-19-16(21-22-20)18(28-13(4)25)17(27-12(3)24)15(29-19)9-26-11(2)23/h5-8,15-19H,9H2,1-4H3/t15-,16-,17-,18-,19?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 437.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102448422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).