Arctinone A acetate
Basic information
- CAS
102086-78-2- Standard SMILES
CC#Cc1ccc(-c2ccc(C(=O)COC(C)=O)s2)s1- InChIKey
FTJMUOBDALJHSD-UHFFFAOYSA-N- Molecular formula
- C15H12O3S2
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.02278659
Overview
Arctinone A acetate has been reported in Arctium lappa with data available.
Names & identifiers
- Preferred name
- Arctinone A acetate
- IUPAC
- [2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate
Names & synonyms
Arctinone A acetateUK3LPB33JR2-(Acetyloxy)-1-[5'-(1-propyn-1-yl)[2,2'-bithiophen]-5-yl]ethanoneEthanone, 2-(acetyloxy)-1-[5'-(1-propyn-1-yl)[2,2'-bithiophen]-5-yl]-Ethanone, 2-(acetyloxy)-1-[5'-(1-propynyl)[2,2'-bithiophen]-5-yl]-102086-78-2
Database identifiers
- CAS
102086-78-2- PubChem CID
- 85529415
- UNII
- UK3LPB33JR
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 99.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 449
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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