[(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate

C16H18O6S — CID 16748039

IUPAC[(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)C[C@@H](Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18O6S/c1-10(17)20-9-13-16(21-11(2)18)14(8-15(19)22-13)23-12-6-4-3-5-7-12/h3-7,13-14,16H,8-9H2,1-2H3/t13-,14-,16-/m1/s1
InChIKeyDGIBYEQEJOBPLI-IIAWOOMASA-N
MW338.38 g/mol
LogP1.96
Rot. Bonds5

About [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate

[(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 16748039) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID16748039
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name[(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)C[C@@H](Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18O6S/c1-10(17)20-9-13-16(21-11(2)18)14(8-15(19)22-13)23-12-6-4-3-5-7-12/h3-7,13-14,16H,8-9H2,1-2H3/t13-,14-,16-/m1/s1
InChIKeyDGIBYEQEJOBPLI-IIAWOOMASA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
Phenyl 1-thio-beta-D-glucopyranosiduronic acid
CID 22957096
[(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
9-Methyl-9-(phenylsulfanylmethyl)-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11312870
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
[(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
[(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 [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate (CID 16748039) is [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(=O)C[C@@H](Sc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is DGIBYEQEJOBPLI-IIAWOOMASA-N. The full InChI is InChI=1S/C16H18O6S/c1-10(17)20-9-13-16(21-11(2)18)14(8-15(19)22-13)23-12-6-4-3-5-7-12/h3-7,13-14,16H,8-9H2,1-2H3/t13-,14-,16-/m1/s1.
What are the key properties of [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 338.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 16748039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).