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

C19H23N3O7S — CID 122468221

IUPAC[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C)cc2)C(OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C19H23N3O7S/c1-10-5-7-14(8-6-10)30-19-18(28-13(4)25)16(21-22-20)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+/m0/s1
InChIKeyWDAIMPBZEFJQCT-XMMCJJCJSA-N
MW437.47 g/mol
LogP2.92
Rot. Bonds7

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

[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 122468221) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID122468221
Molecular FormulaC19H23N3O7S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C)cc2)C(OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C19H23N3O7S/c1-10-5-7-14(8-6-10)30-19-18(28-13(4)25)16(21-22-20)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+/m0/s1
InChIKeyWDAIMPBZEFJQCT-XMMCJJCJSA-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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Related Compounds

[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 51031882
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122443372
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122468180
[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 130471424
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(5-bromo-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468230
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 166587004
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate
CID 140942870

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (CID 122468221) is [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(C)cc2)C(OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is WDAIMPBZEFJQCT-XMMCJJCJSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-10-5-7-14(8-6-10)30-19-18(28-13(4)25)16(21-22-20)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+/m0/s1.
What are the key properties of [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
[(3R,4S,6R)-3,5-diacetyloxy-4-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 [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 122468221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).