(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid

C20H34O18 — CID 163026919

IUPAC(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@]1(O)C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C20H34O18/c21-2-5(24)15-10(26)6(1-20(33,38-15)19(31)32)34-17-14(30)12(28)16(8(4-23)36-17)37-18-13(29)11(27)9(25)7(3-22)35-18/h5-18,21-30,33H,1-4H2,(H,31,32)/t5-,6-,7-,8-,9+,10-,11+,12-,13-,14+,15-,16-,17+,18-,20+/m1/s1
InChIKeyYCNWLQNQAGABDQ-FJRKJVRLSA-N
MW562.47 g/mol
LogP-7.73
Rot. Bonds9

About (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid

(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 163026919) has the molecular formula C20H34O18 and a molecular weight of 562.47 g/mol. Its IUPAC name is (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid
PubChem CID163026919
Molecular FormulaC20H34O18
Molecular Weight562.47 g/mol
Exact Mass562.17
IUPAC Name(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@]1(O)C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C20H34O18/c21-2-5(24)15-10(26)6(1-20(33,38-15)19(31)32)34-17-14(30)12(28)16(8(4-23)36-17)37-18-13(29)11(27)9(25)7(3-22)35-18/h5-18,21-30,33H,1-4H2,(H,31,32)/t5-,6-,7-,8-,9+,10-,11+,12-,13-,14+,15-,16-,17+,18-,20+/m1/s1
InChIKeyYCNWLQNQAGABDQ-FJRKJVRLSA-N
XLogP-7.73
TPSA305.98 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 5-7.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Analyze (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid (CID 163026919) is (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@]1(O)C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]([C@H](O)CO)O1.
What is the InChIKey of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is YCNWLQNQAGABDQ-FJRKJVRLSA-N. The full InChI is InChI=1S/C20H34O18/c21-2-5(24)15-10(26)6(1-20(33,38-15)19(31)32)34-17-14(30)12(28)16(8(4-23)36-17)37-18-13(29)11(27)9(25)7(3-22)35-18/h5-18,21-30,33H,1-4H2,(H,31,32)/t5-,6-,7-,8-,9+,10-,11+,12-,13-,14+,15-,16-,17+,18-,20+/m1/s1.
What are the key properties of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid?
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 562.47 g/mol, XLogP of -7.73, 9 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163026919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).