(2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol

C20H36O16 — CID 171122513

IUPAC(2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)CO)O[C@H]2CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C20H36O16/c1-30-17-12(26)9(3-22)34-20(15(17)29)36-16-10(35-19(14(16)28)31-4-7(23)2-21)6-33-18-13(27)11(25)8(24)5-32-18/h7-29H,2-6H2,1H3/t7?,8-,9+,10-,11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1
InChIKeyOAQWXMJIPXYLAH-AULFPWEXSA-N
MW532.49 g/mol
LogP-6.26
Rot. Bonds11

About (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 171122513) has the molecular formula C20H36O16 and a molecular weight of 532.49 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID171122513
Molecular FormulaC20H36O16
Molecular Weight532.49 g/mol
Exact Mass532.20
IUPAC Name(2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)CO)O[C@H]2CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C20H36O16/c1-30-17-12(26)9(3-22)34-20(15(17)29)36-16-10(35-19(14(16)28)31-4-7(23)2-21)6-33-18-13(27)11(25)8(24)5-32-18/h7-29H,2-6H2,1H3/t7?,8-,9+,10-,11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1
InChIKeyOAQWXMJIPXYLAH-AULFPWEXSA-N
XLogP-6.26
TPSA246.68 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 5-6.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[(2R)-2,3-dihydroxypropoxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849630
(2R,4S,5R)-2-[[(3S,4R,6R)-3-[(2S,5S,6S)-5-[(2S,4R,5S)-5-[(2S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 140919641
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850061
2-[4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 177339487
2-(2,3-dihydroxypropoxy)oxane-3,4,5-triol
CID 20512830
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11593366
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849321
(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101474403
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11722277
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91856976
(2S,4S,5R)-2-[(3R,4R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90926336
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102208394

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol (CID 171122513) is (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol is CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)CO)O[C@H]2CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is OAQWXMJIPXYLAH-AULFPWEXSA-N. The full InChI is InChI=1S/C20H36O16/c1-30-17-12(26)9(3-22)34-20(15(17)29)36-16-10(35-19(14(16)28)31-4-7(23)2-21)6-33-18-13(27)11(25)8(24)5-32-18/h7-29H,2-6H2,1H3/t7?,8-,9+,10-,11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol?
(2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 532.49 g/mol, XLogP of -6.26, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-(2,3-dihydroxypropoxy)-4-hydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 171122513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).