[(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate

C16H28O6S — CID 101189213

IUPAC[(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)C)[C@H](OC(C)=O)C[C@H]1SC(C)C
InChIInChI=1S/C16H28O6S/c1-9(2)20-16-13(21-12(6)18)7-15(23-10(3)4)14(22-16)8-19-11(5)17/h9-10,13-16H,7-8H2,1-6H3/t13-,14-,15-,16+/m1/s1
InChIKeyXPNVWTSIWJMNOC-FPCVCCKLSA-N
MW348.46 g/mol
LogP2.53
Rot. Bonds7

About [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate

[(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate (PubChem CID 101189213) has the molecular formula C16H28O6S and a molecular weight of 348.46 g/mol. Its IUPAC name is [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate
PubChem CID101189213
Molecular FormulaC16H28O6S
Molecular Weight348.46 g/mol
Exact Mass348.16
IUPAC Name[(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)C)[C@H](OC(C)=O)C[C@H]1SC(C)C
InChIInChI=1S/C16H28O6S/c1-9(2)20-16-13(21-12(6)18)7-15(23-10(3)4)14(22-16)8-19-11(5)17/h9-10,13-16H,7-8H2,1-6H3/t13-,14-,15-,16+/m1/s1
InChIKeyXPNVWTSIWJMNOC-FPCVCCKLSA-N
XLogP2.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
1,2,3,4-Tetra-O-acetyl-6-S-(diethylarsino)-6-thiohexopyranose
CID 326780
Sodium 2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]propanoate
CID 44287633
tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
CID 73351391
tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 73352852
1-Thio-beta-D-glucose pentaacetate
CID 112967
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161
Thiokojibiose octaacetate
CID 455949
[(3R,4R,6R)-3,4-diacetoxy-5-[(2S,4R,5R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-6-[[(3R,4R,6S)-3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-yl]methyl acetate
CID 455956
[3,4,5-Triacetoxy-6-[(3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-2-yl]methyl acetate
CID 471875
2-((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492466

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate (CID 101189213) is [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)C)[C@H](OC(C)=O)C[C@H]1SC(C)C.
What is the InChIKey of [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is XPNVWTSIWJMNOC-FPCVCCKLSA-N. The full InChI is InChI=1S/C16H28O6S/c1-9(2)20-16-13(21-12(6)18)7-15(23-10(3)4)14(22-16)8-19-11(5)17/h9-10,13-16H,7-8H2,1-6H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 348.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,6S)-5-acetyloxy-6-propan-2-yloxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 101189213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).