[(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

C21H36O16 — CID 156615243

IUPAC[(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
SMILESCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O16/c1-6-15(33-7(2)24)17(37-20-13(28)12(27)10(25)8(4-22)35-20)18(31-3)21(32-6)36-16-11(26)9(5-23)34-19(30)14(16)29/h6,8-23,25-30H,4-5H2,1-3H3/t6-,8+,9+,10+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1
InChIKeyWDHULUZHNYMAHV-ALNKHJDSSA-N
MW544.50 g/mol
LogP-5.32
Rot. Bonds8

About [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 156615243) has the molecular formula C21H36O16 and a molecular weight of 544.50 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID156615243
Molecular FormulaC21H36O16
Molecular Weight544.50 g/mol
Exact Mass544.20
IUPAC Name[(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
SMILESCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O16/c1-6-15(33-7(2)24)17(37-20-13(28)12(27)10(25)8(4-22)35-20)18(31-3)21(32-6)36-16-11(26)9(5-23)34-19(30)14(16)29/h6,8-23,25-30H,4-5H2,1-3H3/t6-,8+,9+,10+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1
InChIKeyWDHULUZHNYMAHV-ALNKHJDSSA-N
XLogP-5.32
TPSA243.52 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 5-5.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 91858224
[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
CID 91846677
(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91846448
(3R,4S,5R,6R)-4-[(2S,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91844968
(3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91859812
[(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate
CID 91855323
[(2R,4R,5S)-2-[(3S,4S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 70660073
[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 71217101
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91845480
[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91856165
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101465090
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-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] acetate
CID 91855926

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (CID 156615243) is [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is WDHULUZHNYMAHV-ALNKHJDSSA-N. The full InChI is InChI=1S/C21H36O16/c1-6-15(33-7(2)24)17(37-20-13(28)12(27)10(25)8(4-22)35-20)18(31-3)21(32-6)36-16-11(26)9(5-23)34-19(30)14(16)29/h6,8-23,25-30H,4-5H2,1-3H3/t6-,8+,9+,10+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 544.50 g/mol, XLogP of -5.32, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 156615243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).