[(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

C22H26O12 — CID 162914084

About [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

[(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate (PubChem CID 162914084) has the molecular formula C22H26O12 and a molecular weight of 482.44 g/mol. Its IUPAC name is [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
• PubChem CID: 162914084
• Molecular Formula: C22H26O12
• Molecular Weight: 482.44 g/mol
• Exact Mass: 482.14
• IUPAC Name: [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[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@]21O)c1ccc(O)cc1
• InChI: InChI=1S/C22H26O12/c23-8-11-7-14(33-19(29)10-1-3-12(25)4-2-10)22(30)5-6-31-20(15(11)22)34-21-18(28)17(27)16(26)13(9-24)32-21/h1-7,13-18,20-21,23-28,30H,8-9H2/t13-,14-,15-,16-,17+,18+,20+,21-,22-/m1/s1
• InChIKey: RUMMZUFGTMKLMC-SDHKAVFCSA-N
• XLogP: -2.12
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.44
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate?

The IUPAC name of [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate (CID 162914084) is [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate.

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

The canonical SMILES for [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[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@]21O)c1ccc(O)cc1.

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

The InChIKey is RUMMZUFGTMKLMC-SDHKAVFCSA-N. The full InChI is InChI=1S/C22H26O12/c23-8-11-7-14(33-19(29)10-1-3-12(25)4-2-10)22(30)5-6-31-20(15(11)22)34-21-18(28)17(27)16(26)13(9-24)32-21/h1-7,13-18,20-21,23-28,30H,8-9H2/t13-,14-,15-,16-,17+,18+,20+,21-,22-/m1/s1.

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

[(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate has a molecular weight of 482.44 g/mol, XLogP of -2.12, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,5R,7aS)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate is sourced from PubChem (CID 162914084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).