(2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H34O18S — CID 59076447

About (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 59076447) has the molecular formula C21H34O18S and a molecular weight of 606.55 g/mol. Its IUPAC name is (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 59076447
• Molecular Formula: C21H34O18S
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.15
• IUPAC Name: (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1O[C@@H](COCC2[C@@H](O)C(CO)OC(O)[C@H]2CO[C@@H]2OC(C(=O)O)=CC(O)[C@@H]2O)[C@@H](O)C(OS(=O)(=O)O)[C@H]1O
• InChI: InChI=1S/C21H34O18S/c1-7-14(24)18(39-40(31,32)33)17(27)13(36-7)6-34-4-8-9(20(30)37-12(3-22)15(8)25)5-35-21-16(26)10(23)2-11(38-21)19(28)29/h2,7-10,12-18,20-27,30H,3-6H2,1H3,(H,28,29)(H,31,32,33)/t7?,8?,9-,10?,12?,13-,14-,15+,16-,17+,18?,20?,21+/m0/s1
• InChIKey: TVWKKECYBGLDRW-FMJNHQBFSA-N
• XLogP: -4.93
• TPSA: 288.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 59076447) is (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1O[C@@H](COCC2[C@@H](O)C(CO)OC(O)[C@H]2CO[C@@H]2OC(C(=O)O)=CC(O)[C@@H]2O)[C@@H](O)C(OS(=O)(=O)O)[C@H]1O.

What is the InChIKey of (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is TVWKKECYBGLDRW-FMJNHQBFSA-N. The full InChI is InChI=1S/C21H34O18S/c1-7-14(24)18(39-40(31,32)33)17(27)13(36-7)6-34-4-8-9(20(30)37-12(3-22)15(8)25)5-35-21-16(26)10(23)2-11(38-21)19(28)29/h2,7-10,12-18,20-27,30H,3-6H2,1H3,(H,28,29)(H,31,32,33)/t7?,8?,9-,10?,12?,13-,14-,15+,16-,17+,18?,20?,21+/m0/s1.

What are the key properties of (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 606.55 g/mol, XLogP of -4.93, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 59076447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).