2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C19H28O19 — CID 123557778

IUPAC2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)O)C(=O)O
InChIInChI=1S/C19H28O19/c20-3-6-10(25)12(27)13(28)15(35-6)38-19(14(36-17(31)32)11(26)7(4-21)37-19)5-34-9(24)2-18(33,16(29)30)1-8(22)23/h6-7,10-15,20-21,25-28,33H,1-5H2,(H,22,23)(H,29,30)(H,31,32)/t6-,7-,10-,11-,12+,13-,14+,15-,18?,19+/m1/s1
InChIKeyALNXQRNPGJLTJA-ZEAIBXQSSA-N
MW560.41 g/mol
LogP-5.46
Rot. Bonds12

About 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 123557778) has the molecular formula C19H28O19 and a molecular weight of 560.41 g/mol. Its IUPAC name is 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID123557778
Molecular FormulaC19H28O19
Molecular Weight560.41 g/mol
Exact Mass560.12
IUPAC Name2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)O)C(=O)O
InChIInChI=1S/C19H28O19/c20-3-6-10(25)12(27)13(28)15(35-6)38-19(14(36-17(31)32)11(26)7(4-21)37-19)5-34-9(24)2-18(33,16(29)30)1-8(22)23/h6-7,10-15,20-21,25-28,33H,1-5H2,(H,22,23)(H,29,30)(H,31,32)/t6-,7-,10-,11-,12+,13-,14+,15-,18?,19+/m1/s1
InChIKeyALNXQRNPGJLTJA-ZEAIBXQSSA-N
XLogP-5.46
TPSA316.73 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.41
LogP ≤ 5-5.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid with MolForge

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Related Compounds

2-[2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid;iron
CID 67285610
magnesium;hydride;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen carbonate
CID 173388214
[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 54413965
[(2S,3S,4R,5R)-3-docosanoyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl docosanoate
CID 123900356
2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron
CID 87338585
2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid
CID 68934950
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] tridecanoate
CID 66639739
potassium 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoate
CID 68934949
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl heptadecanoate
CID 54027097
2-[4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91696349
(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98116835
(2R,3S,4S,5S,6S)-2-[(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125129347

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 123557778) is 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is ALNXQRNPGJLTJA-ZEAIBXQSSA-N. The full InChI is InChI=1S/C19H28O19/c20-3-6-10(25)12(27)13(28)15(35-6)38-19(14(36-17(31)32)11(26)7(4-21)37-19)5-34-9(24)2-18(33,16(29)30)1-8(22)23/h6-7,10-15,20-21,25-28,33H,1-5H2,(H,22,23)(H,29,30)(H,31,32)/t6-,7-,10-,11-,12+,13-,14+,15-,18?,19+/m1/s1.
What are the key properties of 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 560.41 g/mol, XLogP of -5.46, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3S,4R,5R)-3-carboxyoxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 123557778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).