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

C22H26O12 — CID 98512282

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

[(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate (PubChem CID 98512282) has the molecular formula C22H26O12 and a molecular weight of 482.44 g/mol. Its IUPAC name is [(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
• PubChem CID: 98512282
• Molecular Formula: C22H26O12
• Molecular Weight: 482.44 g/mol
• Exact Mass: 482.14
• IUPAC Name: [(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-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@@]2(CO)O[C@H]12)c1ccc(O)cc1
• InChI: InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13+,14+,15+,16+,17-,18+,20+,21+,22+/m0/s1
• InChIKey: UXSACQOOWZMGSE-LMFGIKRGSA-N
• XLogP: -2.02
• TPSA: 187.90 Ų
• H-Bond Donors: 6
• 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	-2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate (CID 98512282) is [(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate.

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

The canonical SMILES for [(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-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@@]2(CO)O[C@H]12)c1ccc(O)cc1.

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

The InChIKey is UXSACQOOWZMGSE-LMFGIKRGSA-N. The full InChI is InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13+,14+,15+,16+,17-,18+,20+,21+,22+/m0/s1.

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

[(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate has a molecular weight of 482.44 g/mol, XLogP of -2.02, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate is sourced from PubChem (CID 98512282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).