Account ((1aR,1a1S,2R,3aR,5S,5aR)-2-hydroxy-5-methyl-5a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-1H-3,4-dioxa-2,5-methanocyclobuta[cd]pentalen-1a1(3aH)-yl)methyl benzoate
- Catalog No. :
- ACILRR393
- CAS No. :
- 262350-54-9
- Molecular Formula :
- C29H38O16
- Molecular Weight :
- 642.61
IUPAC Name:((1aR,1a1S,2R,3aR,5S,5aR)-2-hydroxy-5-methyl-5a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-1H-3,4-dioxa-2,5-methanocyclobuta[cd]pentalen-1a1(3aH)-yl)methyl benzoate
![((1aR,1a1S,2R,3aR,5S,5aR)-2-hydroxy-5-methyl-5a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-1H-3,4-dioxa-2,5-methanocyclobuta[cd]pentalen-1a1(3aH)-yl)methyl benzoate structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | ((1aR,1a1S,2R,3aR,5S,5aR)-2-hydroxy-5-methyl-5a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-1H-3,4-dioxa-2,5-methanocyclobuta[cd]pentalen-1a1(3aH)-yl)methyl benzoate |
|---|---|
| IUPAC Name | ((1aR,1a1S,2R,3aR,5S,5aR)-2-hydroxy-5-methyl-5a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-1H-3,4-dioxa-2,5-methanocyclobuta[cd]pentalen-1a1(3aH)-yl)methyl benzoate |
| Molecular Formula | C29H38O16 |
| Molecular Weight | 642.61 |
| SMILES | C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)C4=CC=CC=C4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
| InChI Key | XDSDFGIAGIOVGG-FZXMSPJCSA-N |
| Synonym | β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl 6-O-α-D-glucopyranosyl- (9CI);Isomaltopaeoniflorin |
| CAS No. | 262350-54-9 |
Synthetic Route by SureRoute
2. ACILRR393 Molecular Building Block Synthetic Route
![((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate structure diagram](https://xchemchain-prod-1253699568.cos.ap-guangzhou.myqcloud.com/production/attachments/2026/07/22/w1az/23180-57-6.png?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIDT0SoARehYSEnT2RxQiomY7TcckkZDlIx%2F20260802%2Fap-guangzhou%2Fs3%2Faws4_request&X-Amz-Date=20260802T150853Z&X-Amz-Expires=86400&X-Amz-SignedHeaders=host&response-content-disposition=attachment%3B%20filename%3D%2223180-57-6.png%22&x-id=GetObject&X-Amz-Signature=b766bce0798e76d591a3fdf10727c6421178408d65ac8533713413dca1995733)
((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate
Benzoylpaeoniflorin
((1aR,1a1S,2R,3aR,5S,5aR)-2,5a-dihydroxy-5-methyltetrahydro-1H-3,4-dioxa-2,5-methanocyclobuta[cd]pentalen-1a1(3aH)-yl)methyl benzoate