Isotenulin
Basic information
- CAS
10092-04-3- Standard SMILES
CC(=O)O[C@@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C- InChIKey
NEIIKBWBBCJSQU-PUYFHLGZSA-N- Molecular formula
- C17H22O5
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.1467238
Overview
Isotenulin is a sesquiterpene lactone.
Names & identifiers
- Preferred name
- Isotenulin
- IUPAC
- [(1R,3aS,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate
Names & synonyms
Isotenulin10092-04-3DTXSID401318349NSC-85247RefChem:923808DTXCID001748160MPG8EK9VMN[(1R,3aS,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetateC09487CHEBI:6064orb2942884Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3R,3aR,4R,4aR,7aR,8R,9aS)-
Show more names
TN9172Q27107015(3R,3aR,4R,4aR,7aR,8R,9aS)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
Database identifiers
- CAS
10092-04-3- PubChem CID
- 442265
- DTXSID
DTXSID401318349- ChEBI
CHEBI:6064- Nikkaji
- J14.853I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 565
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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