[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate

C23H26O11 — CID 50990588

About [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate

[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate (PubChem CID 50990588) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate
• PubChem CID: 50990588
• Molecular Formula: C23H26O11
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.15
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate
• SMILES: C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc(O)c3)[C@H]2O)OC=C2C(=O)OCC[C@H]21
• InChI: InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)10-31-22(13)34-23-18(27)19(17(26)16(9-24)32-23)33-20(28)11-4-3-5-12(25)8-11/h2-5,8,10,13-14,16-19,22-27H,1,6-7,9H2/t13-,14-,16+,17-,18+,19-,22-,23-/m0/s1
• InChIKey: JHCLMPIGKNWZOZ-AAWGFAHBSA-N
• XLogP: -0.02
• TPSA: 161.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate (CID 50990588) is [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate is C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc(O)c3)[C@H]2O)OC=C2C(=O)OCC[C@H]21.

What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate?

The InChIKey is JHCLMPIGKNWZOZ-AAWGFAHBSA-N. The full InChI is InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)10-31-22(13)34-23-18(27)19(17(26)16(9-24)32-23)33-20(28)11-4-3-5-12(25)8-11/h2-5,8,10,13-14,16-19,22-27H,1,6-7,9H2/t13-,14-,16+,17-,18+,19-,22-,23-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate?

[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate has a molecular weight of 478.45 g/mol, XLogP of -0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate is sourced from PubChem (CID 50990588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).