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

C22H28O13 — CID 162982940

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

[(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate (PubChem CID 162982940) has the molecular formula C22H28O13 and a molecular weight of 500.45 g/mol. Its IUPAC name is [(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
• PubChem CID: 162982940
• Molecular Formula: C22H28O13
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.15
• IUPAC Name: [(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
• SMILES: O=C(O[C@H]1[C@H]2C=CO[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]2[C@](O)(CO)[C@@H]1O)c1ccc(O)cc1
• InChI: InChI=1S/C22H28O13/c23-7-12-14(26)15(27)16(28)21(33-12)35-20-13-11(5-6-32-20)17(18(29)22(13,31)8-24)34-19(30)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-29,31H,7-8H2/t11-,12-,13+,14+,15+,16+,17-,18+,20+,21-,22+/m0/s1
• InChIKey: LUGJLRPURFUBRI-ODHSNCFJSA-N
• XLogP: -3.07
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate (CID 162982940) is [(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate.

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

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

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

The InChIKey is LUGJLRPURFUBRI-ODHSNCFJSA-N. The full InChI is InChI=1S/C22H28O13/c23-7-12-14(26)15(27)16(28)21(33-12)35-20-13-11(5-6-32-20)17(18(29)22(13,31)8-24)34-19(30)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-29,31H,7-8H2/t11-,12-,13+,14+,15+,16+,17-,18+,20+,21-,22+/m0/s1.

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

[(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate has a molecular weight of 500.45 g/mol, XLogP of -3.07, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate is sourced from PubChem (CID 162982940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).