Gracilin C
Basic information
- CAS
106621-85-6- Standard SMILES
CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)/C(=C/C=C4/CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@H]1OC(C)=O- InChIKey
LJWUZALDGBNRAU-QXXFJAJFSA-N- Molecular formula
- C22H28O8
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.17841785
Names & identifiers
- Preferred name
- Gracilin C
- IUPAC
- [(1S,2R,3R,4S,6S,8R,11E)-4-acetyloxy-11-[(2Z)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
Names & synonyms
Gracilin CBE-Gracilin B106621-85-6Difuro(2,3-b:3',2'-d)furan-2(3H)-one, 4,5-bis(acetyloxy)-3-((3,3-dimethylcyclohexylidene)ethylidene)hexahydro-,(3aS-(3E(E),3aalpha,3balpha,4alpha,5beta,6aalpha,7aalpha))-((1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-((2E)-2-(3,3-dimethylcyclohexylidene)ethylidene)-10-oxo-5,7,9-trioxatricyclo(6.3.0.02,6)undecan-3-yl) acetate((1S,2R,3R,4S,6S,8R,11E)-4-acetyloxy-11-((2E)-2-(3,3-dimethylcyclohexylidene)ethylidene)-10-oxo-5,7,9-trioxatricyclo(6.3.0.02,6)undecan-3-yl) acetate((1S,2R,3R,4S,6S,8R,11E)-4-acetyloxy-11-((2Z)-2-(3,3-dimethylcyclohexylidene)ethylidene)-10-oxo-5,7,9-trioxatricyclo(6.3.0.02,6)undecan-3-yl) acetate[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate[(1S,2R,3R,4S,6S,8R,11E)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate[(1S,2R,3R,4S,6S,8R,11E)-4-acetyloxy-11-[(2Z)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetateRefChem:144259
Database identifiers
- CAS
106621-85-6- PubChem CID
- 6442944
- Nikkaji
- J704.792D
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 810
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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