6-O-Isovalerylbutyrylhelenalin
Basic information
- CAS
40737-22-2- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(C)C)[C@H]12- InChIKey
DFICPKHXQKFCSO-DCXLVELXSA-N- Molecular formula
- C20H26O5
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.17802393
Names & identifiers
- Preferred name
- 6-O-Isovalerylbutyrylhelenalin
- IUPAC
- [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 3-methylbutanoate
Names & synonyms
6-O-IsovalerylbutyrylhelenalinCHEMBL520055NSC 166127
Database identifiers
- CAS
40737-22-2- PubChem CID
- 10247029
- ChEMBL
CHEMBL520055- Nikkaji
- J479.747G
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 661
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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