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

C17H23NO6S — CID 102266235

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C17H23NO6S/c1-9-4-6-12(7-5-9)25-17-14(18-10(2)19)16(22)15(21)13(24-17)8-23-11(3)20/h4-7,13-17,21-22H,8H2,1-3H3,(H,18,19)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyXQTFUZUUCRUFCC-HHARLNAUSA-N
MW369.44 g/mol
LogP0.60
Rot. Bonds5

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

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 102266235) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID102266235
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C17H23NO6S/c1-9-4-6-12(7-5-9)25-17-14(18-10(2)19)16(22)15(21)13(24-17)8-23-11(3)20/h4-7,13-17,21-22H,8H2,1-3H3,(H,18,19)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyXQTFUZUUCRUFCC-HHARLNAUSA-N
XLogP0.60
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
N-[(2S,3S,4R,5S,6R)-2-(4-aminophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56994174
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 51031882
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102256816
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 135070648
N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11508530
N-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)sulfanyloxan-3-yl]acetamide
CID 124931406
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (CID 102266235) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1Sc1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is XQTFUZUUCRUFCC-HHARLNAUSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-9-4-6-12(7-5-9)25-17-14(18-10(2)19)16(22)15(21)13(24-17)8-23-11(3)20/h4-7,13-17,21-22H,8H2,1-3H3,(H,18,19)/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 369.44 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102266235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).