Basic information
- CAS
21412-42-0- Standard SMILES
C=C(C)[C@@H]1[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@@]3(C(=O)OC)[C@]21C- InChIKey
FBDLPHODDMIQGI-IVFUWNIESA-N- Molecular formula
- C16H20O7
- Average molar mass
- 324.32 g/mol
- Monoisotopic mass
- 324.12090297
Names & identifiers
- Preferred name
- alpha-Picrotoxinin, methyl ester
- IUPAC
- methyl (1R,2R,3S,5R,7R,8R,11R,12R)-7,11-dihydroxy-2-methyl-9-oxo-12-prop-1-en-2-yl-4,10-dioxatetracyclo[6.2.2.02,7.03,5]dodecane-3-carboxylate
Names & synonyms
Methyl-alpha-picrotoxinateBRN 0046142alpha-Picrotoxinin, methyl ester21412-42-04-19-00-03942 (Beilstein Handbook Reference)RefChem:318498DTXSID30943976methyl (1aS,1bR,2R,3R,4R,5R,5aR,6aR)-3,5a-dihydroxy-1b-methyl-7-oxo-4-(prop-1-en-2-yl)octahydro-1aH-2,5-(epoxymethano)indeno[1,2-b]oxirene-1a-carboxylateMethyl 3,5a-dihydroxy-1b-methyl-7-oxo-4-(prop-1-en-2-yl)octahydro-1aH-2,5-(epoxymethano)indeno[1,2-b]oxirene-1a-carboxylate
Database identifiers
- CAS
21412-42-0- PubChem CID
- 210604
- DTXSID
DTXSID30943976
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 644
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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