Basic information
- CAS
39461-20-6- Standard SMILES
CC(C)C1=CC(=O)C2(C)C(C1=O)C1(C)C(=O)C=C(C(C)C)C(=O)C21- InChIKey
FPRGRROJPRIHJP-UHFFFAOYSA-N- Molecular formula
- C20H24O4
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.16745924
Overview
dithymoquinone has been reported in Nigella sativa with data available.
Names & identifiers
- Preferred name
- Nigellone
- IUPAC
- 4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetrone
- English name
- nigellone
- Molecular formula
- C20H24O4
- Molecular weight
- 328.40216
Names & synonyms
Nigellone39461-20-6RefChem:927753DithymoquinoneSCHEMBL29453831DTXSID701045771NSC709309NSC-7093094b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetroneQ15633913
Database identifiers
- CAS
39461-20-6- PubChem CID
- 398941
- DTXSID
DTXSID701045771- Nikkaji
- J544.918I、J990.698C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 68.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 684
Chemistry & industry
Suppliers3 total
Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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