((1S,4S,4aR,8aR)-3,4a,8,8-Tetramethyl-7-oxo-4-((2-oxochromen-7-yl)oxymethyl)-4,5,6,8a-tetrahydro-1H-naphthalen-1-yl) acetate
Basic information
- CAS
54927-86-5- Standard SMILES
CC(=O)O[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CCC(=O)C(C)(C)[C@@H]12- InChIKey
MMKKYADEWAIUBF-UNMCOINBSA-N- Molecular formula
- C26H30O6
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.20423867
Names & identifiers
- Preferred name
- ((1S,4S,4aR,8aR)-3,4a,8,8-Tetramethyl-7-oxo-4-((2-oxochromen-7-yl)oxymethyl)-4,5,6,8a-tetrahydro-1H-naphthalen-1-yl) acetate
- IUPAC
- [(1R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-7-oxo-4-[(2-oxochromen-7-yl)oxymethyl]-4,5,6,8a-tetrahydro-1H-naphthalen-1-yl] acetate
- English name
- Conferin
- Molecular formula
- C26H30O6
- Molecular weight
- 438.51
Names & synonyms
((1S,4S,4aR,8aR)-3,4a,8,8-Tetramethyl-7-oxo-4-((2-oxochromen-7-yl)oxymethyl)-4,5,6,8a-tetrahydro-1H-naphthalen-1-yl) acetate54927-86-5DTXSID30203441(1R,4R,4aS,8aS)-3,4a,8,8-Tetramethyl-7-oxo-4-{[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl acetateConferin(-)-Conferin2H-1-Benzopyran-2-one, 7-[[(1R,4R,4aS,8aS)-4-(acetyloxy)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-6-oxo-1-naphthalenyl]methoxy]-, rel-(-)-
Database identifiers
- CAS
54927-86-5- PubChem CID
- 179656
- DTXSID
DTXSID30203441- Nikkaji
- J238.679H
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 854
Physicochemical properties
- Boiling point
- 571.663 · 571.663±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.228 · 1.228±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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