2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid

C22H36O15 — CID 101193280

About 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid

2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid (PubChem CID 101193280) has the molecular formula C22H36O15 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
• PubChem CID: 101193280
• Molecular Formula: C22H36O15
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.21
• IUPAC Name: 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
• SMILES: CCO[C@H]1C=C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O1
• InChI: InChI=1S/C22H36O15/c1-3-31-14-5-4-10(12(35-14)7-33-21-18(29)17(28)15(26)9(2)34-21)36-22-19(30)20(32-8-13(24)25)16(27)11(6-23)37-22/h4-5,9-12,14-23,26-30H,3,6-8H2,1-2H3,(H,24,25)/t9-,10-,11+,12+,14+,15+,16-,17+,18-,19+,20-,21+,22+/m0/s1
• InChIKey: VJNMNAYSAPBIKL-UJEINBAQSA-N
• XLogP: -3.56
• TPSA: 223.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?

The IUPAC name of 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid (CID 101193280) is 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid.

What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?

The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid is CCO[C@H]1C=C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O1.

What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?

The InChIKey is VJNMNAYSAPBIKL-UJEINBAQSA-N. The full InChI is InChI=1S/C22H36O15/c1-3-31-14-5-4-10(12(35-14)7-33-21-18(29)17(28)15(26)9(2)34-21)36-22-19(30)20(32-8-13(24)25)16(27)11(6-23)37-22/h4-5,9-12,14-23,26-30H,3,6-8H2,1-2H3,(H,24,25)/t9-,10-,11+,12+,14+,15+,16-,17+,18-,19+,20-,21+,22+/m0/s1.

What are the key properties of 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?

2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid has a molecular weight of 540.52 g/mol, XLogP of -3.56, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,6R)-6-ethoxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 101193280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).