[(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate

C34H46O22S — CID 11766038

IUPAC[(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate
SMILESO=S(=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](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]2CO[C@H]1[C@@H]2O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2ccccc12
InChIInChI=1S/C34H46O22S/c35-8-14-19(38)20(39)24(43)32(50-14)55-28-17-11-48-29(28)30(56-57(46,47)18-7-3-5-12-4-1-2-6-13(12)18)34(52-17)54-27-16(10-37)51-33(25(44)22(27)41)53-26-15(9-36)49-31(45)23(42)21(26)40/h1-7,14-17,19-45H,8-11H2/t14-,15-,16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31?,32-,33-,34-/m1/s1
InChIKeyCYXLRFJAEWXWIV-XQGDURSQSA-N
MW838.79 g/mol
LogP-6.14
Rot. Bonds12

About [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate

[(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate (PubChem CID 11766038) has the molecular formula C34H46O22S and a molecular weight of 838.79 g/mol. Its IUPAC name is [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate
PubChem CID11766038
Molecular FormulaC34H46O22S
Molecular Weight838.79 g/mol
Exact Mass838.22
IUPAC Name[(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate
SMILESO=S(=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](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]2CO[C@H]1[C@@H]2O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2ccccc12
InChIInChI=1S/C34H46O22S/c35-8-14-19(38)20(39)24(43)32(50-14)55-28-17-11-48-29(28)30(56-57(46,47)18-7-3-5-12-4-1-2-6-13(12)18)34(52-17)54-27-16(10-37)51-33(25(44)22(27)41)53-26-15(9-36)49-31(45)23(42)21(26)40/h1-7,14-17,19-45H,8-11H2/t14-,15-,16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31?,32-,33-,34-/m1/s1
InChIKeyCYXLRFJAEWXWIV-XQGDURSQSA-N
XLogP-6.14
TPSA339.74 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.79
LogP ≤ 5-6.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate 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
[(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 10147850
[(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
(2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71273713
(3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol
CID 91847568
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate
CID 3083188
(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
5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 14522989
(2R,5S)-5-[[(6S,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 134839377
(2S,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 98148765
(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 7156900
(3S,4S,6R)-2-(hydroxymethyl)-6-[(3R,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 153305234

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate?
The IUPAC name of [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate (CID 11766038) is [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate.
What is the SMILES notation for [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate?
The canonical SMILES for [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate is O=S(=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](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]2CO[C@H]1[C@@H]2O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2ccccc12.
What is the InChIKey of [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate?
The InChIKey is CYXLRFJAEWXWIV-XQGDURSQSA-N. The full InChI is InChI=1S/C34H46O22S/c35-8-14-19(38)20(39)24(43)32(50-14)55-28-17-11-48-29(28)30(56-57(46,47)18-7-3-5-12-4-1-2-6-13(12)18)34(52-17)54-27-16(10-37)51-33(25(44)22(27)41)53-26-15(9-36)49-31(45)23(42)21(26)40/h1-7,14-17,19-45H,8-11H2/t14-,15-,16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31?,32-,33-,34-/m1/s1.
What are the key properties of [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate?
[(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate has a molecular weight of 838.79 g/mol, XLogP of -6.14, 12 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5S,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] naphthalene-1-sulfonate is sourced from PubChem (CID 11766038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).