[(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

C21H36O17 — CID 70660073

IUPAC[(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
SMILESCO[C@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@@H](O)C2OC(C)=O)[C@@H](O)C1O
InChIInChI=1S/C21H36O17/c1-6(25)33-18-15(31)17(37-20-13(29)11(27)10(26)7(3-22)34-20)9(5-24)36-21(18)38-16-8(4-23)35-19(32-2)14(30)12(16)28/h7-24,26-31H,3-5H2,1-2H3/t7?,8?,9?,10-,11-,12+,13?,14?,15-,16-,17-,18?,19+,20-,21-/m1/s1
InChIKeyXKAXULHLJLOLSH-ZRAKRSSDSA-N
MW560.50 g/mol
LogP-6.35
Rot. Bonds9

About [(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

[(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 (PubChem CID 70660073) has the molecular formula C21H36O17 and a molecular weight of 560.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70660073
Molecular FormulaC21H36O17
Molecular Weight560.50 g/mol
Exact Mass560.20
IUPAC Name[(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
SMILESCO[C@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@@H](O)C2OC(C)=O)[C@@H](O)C1O
InChIInChI=1S/C21H36O17/c1-6(25)33-18-15(31)17(37-20-13(29)11(27)10(26)7(3-22)34-20)9(5-24)36-21(18)38-16-8(4-23)35-19(32-2)14(30)12(16)28/h7-24,26-31H,3-5H2,1-2H3/t7?,8?,9?,10-,11-,12+,13?,14?,15-,16-,17-,18?,19+,20-,21-/m1/s1
InChIKeyXKAXULHLJLOLSH-ZRAKRSSDSA-N
XLogP-6.35
TPSA263.75 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 5-6.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze [(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 with MolForge

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Related Compounds

[(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
(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59360925
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581
(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 93233211
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2R,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69030583
(2S,4S,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158464643
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyacetic acid
CID 101103369
[(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
(2S,3S,5S)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 90346392

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@@H](O)C2OC(C)=O)[C@@H](O)C1O.
What is the InChIKey of [(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?
The InChIKey is XKAXULHLJLOLSH-ZRAKRSSDSA-N. The full InChI is InChI=1S/C21H36O17/c1-6(25)33-18-15(31)17(37-20-13(29)11(27)10(26)7(3-22)34-20)9(5-24)36-21(18)38-16-8(4-23)35-19(32-2)14(30)12(16)28/h7-24,26-31H,3-5H2,1-2H3/t7?,8?,9?,10-,11-,12+,13?,14?,15-,16-,17-,18?,19+,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 560.50 g/mol, XLogP of -6.35, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70660073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).