[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H20O5S — CID 16743797

IUPAC[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O5S/c1-11-4-6-14(7-5-11)23-17-9-8-15(21-13(3)19)16(22-17)10-20-12(2)18/h4-9,15-17H,10H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeySATYZAHCHXAGIF-GVDBMIGSSA-N
MW336.41 g/mol
LogP2.86
Rot. Bonds5

About [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 16743797) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID16743797
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O5S/c1-11-4-6-14(7-5-11)23-17-9-8-15(21-13(3)19)16(22-17)10-20-12(2)18/h4-9,15-17H,10H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeySATYZAHCHXAGIF-GVDBMIGSSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135024110
[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate
CID 154712955
[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
CID 12690916
4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
1-Benzoyl-4-(2,3-dichlorophenyl)piperazine
CID 46782297
4-trifluoromethylphenyl 2,3,4-tri-O-acetyl-1,5-dithio-beta-D-xylopyranoside
CID 14795341
[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 140966527
phenyl 4,6-di-O-acetyl-2,3-dideoxy-1-thio-alpha-D-erythro-hex-2-enopyranoside
CID 11141814
[(E)-3-phenylprop-2-enyl] 2-phenylsulfanylacetate
CID 11208375
(2S,3R,4R,5S,6R)-5-(Benzyloxy)-6-(ethylthio)-2-methyltetrahydro-2H-pyran-3,4-diyl diacetate
CID 11361060
[(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate
CID 11761148

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 16743797) is [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is SATYZAHCHXAGIF-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H20O5S/c1-11-4-6-14(7-5-11)23-17-9-8-15(21-13(3)19)16(22-17)10-20-12(2)18/h4-9,15-17H,10H2,1-3H3/t15-,16+,17+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 336.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 16743797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).