Thelepin
Basic information
- CAS
52498-93-8- Standard SMILES
O=C1C(Br)=CC2(C=C1Br)Cc1cc(CO)cc(Br)c1O2- InChIKey
LNKWAVLAOSVMOE-UHFFFAOYSA-N- Molecular formula
- C14H9Br3O3
- Average molar mass
- 464.93 g/mol
- Monoisotopic mass
- 461.81018
Overview
Thelepin is a member of benzofurans.
Names & identifiers
- Preferred name
- Thelepin
- IUPAC
- 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one
- English name
- 3',5',7-Tribromo-5-(hydroxymethyl)spiro[benzofuran-2(3H),1'-[2,5]cyclohexadien]-4'-one
- Molecular formula
- C14H9Br3O3
- Molecular weight
- 464.93
Names & synonyms
Thelepin52498-93-82',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-oneCHEBI:80926DTXSID00348333LNKWAVLAOSVMOE-UHFFFAOYSA-NSpiro[benzofuran-2(3H),1'-[2,5]cyclohexadien]-4'-one, 3',5',7-tribromo-5-(hydroxymethyl)-C17100Q271514263',5',7-Tribromo-5-(hydroxymethyl)-3H-spiro[[1]benzofuran-2,1'-cyclohexa[2,5]dien]-4'-one3',5',7-Tribromo-5-(hydroxymethyl)spiro[benzofuran-2(3H),1'-[2,5]cyclohexadien]-4'-one
Database identifiers
- CAS
52498-93-8- PubChem CID
- 635290
- DTXSID
DTXSID00348333- ChEBI
CHEBI:80926- Nikkaji
- J133.591J
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 478
Physicochemical properties
- Comptox DTXSID
- 348333 · DTXSID00348333
- HS Code
- 2932999099 · 2932999099
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2932999099
Chemistry & industry
Additional notes
DefinitionChEBI: Thelepin is a member of benzofurans.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…