[(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C16H18O5S — CID 135022433

IUPAC[(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H18O5S/c1-11(17)19-10-15-14(20-12(2)18)8-9-16(21-15)22-13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15?,16-/m0/s1
InChIKeyCPPQXIRWLOCYDE-AQOJYXMDSA-N
MW322.38 g/mol
LogP2.55
Rot. Bonds5

About [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 135022433) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID135022433
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name[(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H18O5S/c1-11(17)19-10-15-14(20-12(2)18)8-9-16(21-15)22-13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15?,16-/m0/s1
InChIKeyCPPQXIRWLOCYDE-AQOJYXMDSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.55
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

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
(Phenylthio)acetic acid, butyl ester
CID 181774
[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135024110
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
alpha-Acetoxyallyl phenyl sulfide
CID 13442280
[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
CID 42639671
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 135022433) is [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2ccccc2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is CPPQXIRWLOCYDE-AQOJYXMDSA-N. The full InChI is InChI=1S/C16H18O5S/c1-11(17)19-10-15-14(20-12(2)18)8-9-16(21-15)22-13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15?,16-/m0/s1.
What are the key properties of [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 322.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 135022433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).