Tetrahydrobenzo-4,6-dimethylangelicin
Basic information
- CAS
109029-03-0- Standard SMILES
Cc1cc(=O)oc2c1cc(C)c1oc3c(c12)CCCC3- InChIKey
PDLIOFGQZOFSJT-UHFFFAOYSA-N- Molecular formula
- C17H16O3
- Average molar mass
- 268.31 g/mol
- Monoisotopic mass
- 268.10994437
Overview
structure given in first source
Names & identifiers
- Preferred name
- Tetrahydrobenzo-4,6-dimethylangelicin
- IUPAC
- 4,6-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one
- English name
- tetrahydrobenzo-4,6-dimethylangelicin
- Molecular formula
- C17H16O3
- Molecular weight
- 268.30714
Names & synonyms
Tetrahydrobenzo-4,6-dimethylangelicinTHBA109029-03-0DTXSID50148800RefChem:188649DTXCID6071291SCHEMBL293578718,9,10,11-Tetrahydro-4,6-dimethyl-2H-benzofuro(2,3-h)(1)benzopyran-2-one2H-Benzofuro(2,3-h)(1)benzopyran-2-one, 8,9,10,11-tetrahydro-4,6-dimethyl-4,6-Dimethyl-8,9,10,11-tetrahydro-2H-[1]benzofuro[2,3-h][1]benzopyran-2-one
Database identifiers
- CAS
109029-03-0- PubChem CID
- 130993
- DTXSID
DTXSID50148800
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 455
Physicochemical properties
- Comptox DTXSID
- 50148800 · DTXSID50148800
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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