(2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H36O14 — CID 122496168

IUPAC(2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1C
InChIInChI=1S/C20H36O14/c1-6-11(24)18(34-20-16(29)14(27)12(25)9(4-22)31-20)10(5-23)32-19(6)33-17-7(2)30-8(3-21)13(26)15(17)28/h6-29H,3-5H2,1-2H3/t6?,7-,8?,9?,10+,11?,12+,13-,14?,15?,16?,17+,18-,19+,20+/m1/s1
InChIKeyYQENXDRIJPRLTM-UTBCHJAMSA-N
MW500.49 g/mol
LogP-5.23
Rot. Bonds7

About (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 122496168) has the molecular formula C20H36O14 and a molecular weight of 500.49 g/mol. Its IUPAC name is (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID122496168
Molecular FormulaC20H36O14
Molecular Weight500.49 g/mol
Exact Mass500.21
IUPAC Name(2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1C
InChIInChI=1S/C20H36O14/c1-6-11(24)18(34-20-16(29)14(27)12(25)9(4-22)31-20)10(5-23)32-19(6)33-17-7(2)30-8(3-21)13(26)15(17)28/h6-29H,3-5H2,1-2H3/t6?,7-,8?,9?,10+,11?,12+,13-,14?,15?,16?,17+,18-,19+,20+/m1/s1
InChIKeyYQENXDRIJPRLTM-UTBCHJAMSA-N
XLogP-5.23
TPSA228.22 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 5-5.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
CID 91861067
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4S,5R)-4,6-dihydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91847230
(2S,4S,5S)-2-[(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol;(2R,4S,5R)-2-[(3R,4R,6S)-6-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol;(2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3R,4R,6R)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 159306383
(2S,3S,4R)-2-[(3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58700676
(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 59107631
(2S,4S,5S)-2-[(2S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 90181512
(3R,4R,5R)-2-[(2R,3R,4S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 166754094
(2S,4S,5S)-2-[(3S,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol;(3R,6S)-2,6-dimethyloxane-3,4,5-triol
CID 159941521
(3R,4S,5R,6S)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
CID 91852061
(2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129200228
(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-4,5-dihydroxy-3-[(2S,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118477041
(4S,5R)-2-[(2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-4,5-dihydroxy-3-[(2S,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118477038

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 122496168) is (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1C.
What is the InChIKey of (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YQENXDRIJPRLTM-UTBCHJAMSA-N. The full InChI is InChI=1S/C20H36O14/c1-6-11(24)18(34-20-16(29)14(27)12(25)9(4-22)31-20)10(5-23)32-19(6)33-17-7(2)30-8(3-21)13(26)15(17)28/h6-29H,3-5H2,1-2H3/t6?,7-,8?,9?,10+,11?,12+,13-,14?,15?,16?,17+,18-,19+,20+/m1/s1.
What are the key properties of (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 500.49 g/mol, XLogP of -5.23, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 122496168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).