(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H38O16 — CID 167662677

IUPAC(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C21H38O16/c1-2-3-32-19-16(31)18(37-21-15(30)13(28)11(26)8(5-23)34-21)17(9(6-24)35-19)36-20-14(29)12(27)10(25)7(4-22)33-20/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20-,21-/m1/s1
InChIKeyYPFWFKJLXHZSLK-XGTINDSUSA-N
MW546.52 g/mol
LogP-6.14
Rot. Bonds10

About (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 167662677) has the molecular formula C21H38O16 and a molecular weight of 546.52 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID167662677
Molecular FormulaC21H38O16
Molecular Weight546.52 g/mol
Exact Mass546.22
IUPAC Name(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C21H38O16/c1-2-3-32-19-16(31)18(37-21-15(30)13(28)11(26)8(5-23)34-21)17(9(6-24)35-19)36-20-14(29)12(27)10(25)7(4-22)33-20/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20-,21-/m1/s1
InChIKeyYPFWFKJLXHZSLK-XGTINDSUSA-N
XLogP-6.14
TPSA257.68 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 5-6.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2S,3S,4S,5S,6R)-2-[[(2R,3R,5S,6S)-3,5-dihydroxy-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122522455
(2R,3R,4S,5R,6S)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162846206
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10720702
2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;propan-1-ol
CID 174826743
2-[2-[2-[2-[2-[2-ethoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167206332
(2R,4S,5S)-2-[(3S,4R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731036
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 97038235
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71598526
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 167662677) is (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YPFWFKJLXHZSLK-XGTINDSUSA-N. The full InChI is InChI=1S/C21H38O16/c1-2-3-32-19-16(31)18(37-21-15(30)13(28)11(26)8(5-23)34-21)17(9(6-24)35-19)36-20-14(29)12(27)10(25)7(4-22)33-20/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 546.52 g/mol, XLogP of -6.14, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 167662677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).