[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H22O16S — CID 174384269

IUPAC[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OS(=O)(=O)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O16S/c13-1-3(15)5(17)7(19)9(21)11(23)27-29(25,26)28-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+/m1/s1
InChIKeyZIJXGSDYHABPEX-XCFDIREASA-N
MW454.36 g/mol
LogP-7.81
Rot. Bonds12

About [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 174384269) has the molecular formula C12H22O16S and a molecular weight of 454.36 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID174384269
Molecular FormulaC12H22O16S
Molecular Weight454.36 g/mol
Exact Mass454.06
IUPAC Name[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OS(=O)(=O)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O16S/c13-1-3(15)5(17)7(19)9(21)11(23)27-29(25,26)28-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+/m1/s1
InChIKeyZIJXGSDYHABPEX-XCFDIREASA-N
XLogP-7.81
TPSA289.04 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.36
LogP ≤ 5-7.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
2,3,4,5,6-pentahydroxyhexanamide;sulfuric acid
CID 174474944
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
CID 57190558
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328
2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 87421564
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 87139786

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 174384269) is [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C(OS(=O)(=O)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is ZIJXGSDYHABPEX-XCFDIREASA-N. The full InChI is InChI=1S/C12H22O16S/c13-1-3(15)5(17)7(19)9(21)11(23)27-29(25,26)28-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 454.36 g/mol, XLogP of -7.81, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 174384269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).