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

C17H20O5S — CID 134832671

IUPAC[(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccccc2C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O5S/c1-11-6-4-5-7-16(11)23-17-9-8-14(21-13(3)19)15(22-17)10-20-12(2)18/h4-9,14-15,17H,10H2,1-3H3/t14-,15+,17+/m0/s1
InChIKeyAFZZSGCVEXOBDN-ZMSDIMECSA-N
MW336.41 g/mol
LogP2.86
Rot. Bonds5

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

[(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134832671) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134832671
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccccc2C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O5S/c1-11-6-4-5-7-16(11)23-17-9-8-14(21-13(3)19)15(22-17)10-20-12(2)18/h4-9,14-15,17H,10H2,1-3H3/t14-,15+,17+/m0/s1
InChIKeyAFZZSGCVEXOBDN-ZMSDIMECSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134832671) is [(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccccc2C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is AFZZSGCVEXOBDN-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H20O5S/c1-11-6-4-5-7-16(11)23-17-9-8-14(21-13(3)19)15(22-17)10-20-12(2)18/h4-9,14-15,17H,10H2,1-3H3/t14-,15+,17+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-(2-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-(2-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134832671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).