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

C16H20O6S — CID 146170075

IUPAC[(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(O)[C@@H](OC(C)=O)C(C)O[C@H]1Sc1ccccc1
InChIInChI=1S/C16H20O6S/c1-9-14(21-10(2)17)13(19)15(22-11(3)18)16(20-9)23-12-7-5-4-6-8-12/h4-9,13-16,19H,1-3H3/t9?,13?,14-,15?,16-/m0/s1
InChIKeyQYXRTVALCGLDIA-MITNENIQSA-N
MW340.40 g/mol
LogP1.75
Rot. Bonds4

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

[(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 146170075) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID146170075
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name[(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(O)[C@@H](OC(C)=O)C(C)O[C@H]1Sc1ccccc1
InChIInChI=1S/C16H20O6S/c1-9-14(21-10(2)17)13(19)15(22-11(3)18)16(20-9)23-12-7-5-4-6-8-12/h4-9,13-16,19H,1-3H3/t9?,13?,14-,15?,16-/m0/s1
InChIKeyQYXRTVALCGLDIA-MITNENIQSA-N
XLogP1.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
phenyl thio-beta-D-galactopyranoside
CID 2802071
Npc265687
CID 6364823
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-(4-sulfamoylphenyl)sulfanyloxan-3-yl] acetate
CID 172462228
[(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
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (CID 146170075) is [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)OC1C(O)[C@@H](OC(C)=O)C(C)O[C@H]1Sc1ccccc1.
What is the InChIKey of [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is QYXRTVALCGLDIA-MITNENIQSA-N. The full InChI is InChI=1S/C16H20O6S/c1-9-14(21-10(2)17)13(19)15(22-11(3)18)16(20-9)23-12-7-5-4-6-8-12/h4-9,13-16,19H,1-3H3/t9?,13?,14-,15?,16-/m0/s1.
What are the key properties of [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
[(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 340.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 146170075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).