Basic information
- CAS
82869-08-7- Standard SMILES
Cc1cc(O)cc(O)c1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(C=O)C12O- InChIKey
SJZRUQOYQZRISL-UHFFFAOYSA-N- Molecular formula
- C23H28O6
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.18858861
Names & identifiers
- Preferred name
- Melliolide
- IUPAC
- (3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate
Names & synonyms
MELLIOLIDENSC369505SCHEMBL30613923DTXSID6010029823-Formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
Database identifiers
- CAS
82869-08-7- PubChem CID
- 435402
- DTXSID
DTXSID601002982
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 744
Experimental & physicochemical properties
Melting Point198 - 200 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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