[(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

C22H26O11 — CID 162863347

About [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

[(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate (PubChem CID 162863347) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
• PubChem CID: 162863347
• Molecular Formula: C22H26O11
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
• SMILES: O=C(O[C@@H]1C=C(CO)[C@@H]2[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)OC=C[C@@H]21)c1ccc(O)cc1
• InChI: InChI=1S/C22H26O11/c23-8-11-7-14(31-20(29)10-1-3-12(25)4-2-10)13-5-6-30-21(16(11)13)33-22-19(28)18(27)17(26)15(9-24)32-22/h1-7,13-19,21-28H,8-9H2/t13-,14-,15+,16+,17-,18+,19+,21+,22+/m1/s1
• InChIKey: JZWZFNOVWZEQMF-REFHVDOCSA-N
• XLogP: -1.23
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
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 [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate?

The IUPAC name of [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate (CID 162863347) is [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate.

What is the SMILES notation for [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate?

The canonical SMILES for [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate is O=C(O[C@@H]1C=C(CO)[C@@H]2[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)OC=C[C@@H]21)c1ccc(O)cc1.

What is the InChIKey of [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate?

The InChIKey is JZWZFNOVWZEQMF-REFHVDOCSA-N. The full InChI is InChI=1S/C22H26O11/c23-8-11-7-14(31-20(29)10-1-3-12(25)4-2-10)13-5-6-30-21(16(11)13)33-22-19(28)18(27)17(26)15(9-24)32-22/h1-7,13-19,21-28H,8-9H2/t13-,14-,15+,16+,17-,18+,19+,21+,22+/m1/s1.

What are the key properties of [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate?

[(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate has a molecular weight of 466.44 g/mol, XLogP of -1.23, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate is sourced from PubChem (CID 162863347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).