[(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate

C22H26O11 — CID 162989067

About [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate

[(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate (PubChem CID 162989067) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate
• PubChem CID: 162989067
• Molecular Formula: C22H26O11
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate
• SMILES: O=C(OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1
• InChI: InChI=1S/C22H26O11/c23-8-12-15(25)16(26)17(27)21(31-12)32-20-13-11(6-7-29-20)14(24)18-22(13,33-18)9-30-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13+,14+,15-,16+,17-,18+,20+,21-,22-/m1/s1
• InChIKey: JADZPWILSJVZBO-CEBUHMMBSA-N
• XLogP: -1.73
• TPSA: 167.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate?

The IUPAC name of [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate (CID 162989067) is [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate.

What is the SMILES notation for [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate?

The canonical SMILES for [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate is O=C(OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1.

What is the InChIKey of [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate?

The InChIKey is JADZPWILSJVZBO-CEBUHMMBSA-N. The full InChI is InChI=1S/C22H26O11/c23-8-12-15(25)16(26)17(27)21(31-12)32-20-13-11(6-7-29-20)14(24)18-22(13,33-18)9-30-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13+,14+,15-,16+,17-,18+,20+,21-,22-/m1/s1.

What are the key properties of [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate?

[(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate has a molecular weight of 466.44 g/mol, XLogP of -1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate is sourced from PubChem (CID 162989067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).