Basic information
- CAS
86787-28-2- Standard SMILES
C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)(C)O)C[C@@H]1O- InChIKey
WAGDOKQHNWIHJF-UHITTWDOSA-N- Molecular formula
- C17H28O4
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 296.19875937
Overview
Tanacetol B is a germacrane sesquiterpenoid.
Names & identifiers
- Preferred name
- Tanacetol B
- IUPAC
- [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
Names & synonyms
Tanacetol BTanacetol-bUNII-ZVR767631FNSC-376681ZVR767631F86787-28-25-Cyclodecene-1,4-diol, 9-(1-hydroxy-1-methylethyl)-6-methyl-2-methylene-, 4-acetate, (1S-(1R*,4S*,5E,9S*))-[(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate((1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl) acetateRefChem:1873725-Cyclodecene-1,4-diol, 9-(1-hydroxy-1-methylethyl)-6-methyl-2-methylene-, 4-acetate, (1S,4R,5E,9R)-NSC376681
Show more names
TANACETOLSCHEMBL30119863CHEBI:171712Q27295915
Database identifiers
- CAS
86787-28-2- PubChem CID
- 5458902
- ChEBI
CHEBI:171712- UNII
- ZVR767631F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 423
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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