[(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C24H36O11S — CID 159704134

IUPAC[(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCC(=O)OCC1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)C(C)[C@@H]1C.OCC1O[C@H](O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C18H24O5S.C6H12O6/c1-11-12(2)17(22-14(4)20)18(23-16(11)10-21-13(3)19)24-15-8-6-5-7-9-15;7-1-2-3(8)4(9)5(10)6(11)12-2/h5-9,11-12,16-18H,10H2,1-4H3;2-11H,1H2/t11-,12?,16?,17+,18+;2?,3-,4?,5-,6+/m01/s1
InChIKeyMXZNGXLYCVUMKY-JJEIIEDOSA-N
MW532.61 g/mol
LogP0.05
Rot. Bonds6

About [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

[(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 159704134) has the molecular formula C24H36O11S and a molecular weight of 532.61 g/mol. Its IUPAC name is [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name[(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID159704134
Molecular FormulaC24H36O11S
Molecular Weight532.61 g/mol
Exact Mass532.20
IUPAC Name[(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCC(=O)OCC1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)C(C)[C@@H]1C.OCC1O[C@H](O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C18H24O5S.C6H12O6/c1-11-12(2)17(22-14(4)20)18(23-16(11)10-21-13(3)19)24-15-8-6-5-7-9-15;7-1-2-3(8)4(9)5(10)6(11)12-2/h5-9,11-12,16-18H,10H2,1-4H3;2-11H,1H2/t11-,12?,16?,17+,18+;2?,3-,4?,5-,6+/m01/s1
InChIKeyMXZNGXLYCVUMKY-JJEIIEDOSA-N
XLogP0.05
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

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Related Compounds

2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
[3,4,5-Triacetoxy-6-[4,5-diacetoxy-2-(acetoxymethyl)-6-(o-tolylsulfanyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 375924
4-fluorophenyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 13384943
4-Fluorophenyl 4-O-(alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 53712799
[2-[6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065463
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
Phenyl 2,3,6-tri-o-acetyl-4-o-(2,3,4,6-tetra-o-acetylhexopyranosyl)-1-thiohexopyranoside
CID 219895
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
Phenyl-(2,3-di-O-acetyl-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100520

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 159704134) is [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CC(=O)OCC1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)C(C)[C@@H]1C.OCC1O[C@H](O)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is MXZNGXLYCVUMKY-JJEIIEDOSA-N. The full InChI is InChI=1S/C18H24O5S.C6H12O6/c1-11-12(2)17(22-14(4)20)18(23-16(11)10-21-13(3)19)24-15-8-6-5-7-9-15;7-1-2-3(8)4(9)5(10)6(11)12-2/h5-9,11-12,16-18H,10H2,1-4H3;2-11H,1H2/t11-,12?,16?,17+,18+;2?,3-,4?,5-,6+/m01/s1.
What are the key properties of [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
[(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 532.61 g/mol, XLogP of 0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 159704134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).