[(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate

C18H25NO4S — CID 58097846

IUPAC[(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1C(C)[C@@H](C)C(COC(C)=O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C18H25NO4S/c1-11-12(2)17(19-13(3)20)18(23-16(11)10-22-14(4)21)24-15-8-6-5-7-9-15/h5-9,11-12,16-18H,10H2,1-4H3,(H,19,20)/t11-,12?,16?,17-,18+/m1/s1
InChIKeyZHNBOIUUDRXJOS-QDMUPESWSA-N
MW351.47 g/mol
LogP2.84
Rot. Bonds5

About [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate

[(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 58097846) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID58097846
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1C(C)[C@@H](C)C(COC(C)=O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C18H25NO4S/c1-11-12(2)17(19-13(3)20)18(23-16(11)10-22-14(4)21)24-15-8-6-5-7-9-15/h5-9,11-12,16-18H,10H2,1-4H3,(H,19,20)/t11-,12?,16?,17-,18+/m1/s1
InChIKeyZHNBOIUUDRXJOS-QDMUPESWSA-N
XLogP2.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-((2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yl)acetamide
CID 7573794
N-((2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yl)acetamide
CID 11908813
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl]acetamide
CID 3606867
(5-Acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 3777629
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 10392583
[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 59624113
[(3S,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000499
N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 159315446
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 171773776
[(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 11222754
(2R,3S,4R,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)-5-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 10601220
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfinyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10767967

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 58097846) is [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)N[C@@H]1C(C)[C@@H](C)C(COC(C)=O)O[C@H]1Sc1ccccc1.
What is the InChIKey of [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is ZHNBOIUUDRXJOS-QDMUPESWSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-11-12(2)17(19-13(3)20)18(23-16(11)10-22-14(4)21)24-15-8-6-5-7-9-15/h5-9,11-12,16-18H,10H2,1-4H3,(H,19,20)/t11-,12?,16?,17-,18+/m1/s1.
What are the key properties of [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 351.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58097846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).