[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate

C25H42O23S — CID 10078728

IUPAC[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H]4OOC[C@H]3O[C@H](O[C@H]3C(O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]4O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H42O23S/c1-49(37,38)48-21-11(30)10(29)6(2-26)41-25(21)45-18-8(4-28)42-23(15(34)13(18)32)46-19-9-5-39-47-20(19)16(35)24(43-9)44-17-7(3-27)40-22(36)14(33)12(17)31/h6-36H,2-5H2,1H3/t6-,7-,8-,9-,10-,11+,12?,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyLSYSXGCGOLPVKI-SQOYCYQKSA-N
MW742.65 g/mol
LogP-8.79
Rot. Bonds11

About [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate

[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate (PubChem CID 10078728) has the molecular formula C25H42O23S and a molecular weight of 742.65 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate
PubChem CID10078728
Molecular FormulaC25H42O23S
Molecular Weight742.65 g/mol
Exact Mass742.18
IUPAC Name[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H]4OOC[C@H]3O[C@H](O[C@H]3C(O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]4O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H42O23S/c1-49(37,38)48-21-11(30)10(29)6(2-26)41-25(21)45-18-8(4-28)42-23(15(34)13(18)32)46-19-9-5-39-47-20(19)16(35)24(43-9)44-17-7(3-27)40-22(36)14(33)12(17)31/h6-36H,2-5H2,1H3/t6-,7-,8-,9-,10-,11+,12?,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyLSYSXGCGOLPVKI-SQOYCYQKSA-N
XLogP-8.79
TPSA348.97 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.65
LogP ≤ 5-8.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,5R,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91846041
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 101221166
(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156615824
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;sulfuric acid;hydrate
CID 159962730
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6540298
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 98148766
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91860101
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 11908385
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124916944
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 131705644
2-(hydroxy(113C)methyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435877
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 67810472

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate (CID 10078728) is [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H]4OOC[C@H]3O[C@H](O[C@H]3C(O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]4O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate?
The InChIKey is LSYSXGCGOLPVKI-SQOYCYQKSA-N. The full InChI is InChI=1S/C25H42O23S/c1-49(37,38)48-21-11(30)10(29)6(2-26)41-25(21)45-18-8(4-28)42-23(15(34)13(18)32)46-19-9-5-39-47-20(19)16(35)24(43-9)44-17-7(3-27)40-22(36)14(33)12(17)31/h6-36H,2-5H2,1H3/t6-,7-,8-,9-,10-,11+,12?,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate?
[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate has a molecular weight of 742.65 g/mol, XLogP of -8.79, 11 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,5R,7R,8R,9R)-8-hydroxy-7-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,3,6-trioxabicyclo[3.3.1]nonan-9-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] methanesulfonate is sourced from PubChem (CID 10078728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).