Basic information
- CAS
69672-66-8- Standard SMILES
COC1=CC(=O)C(O)=C(CC2(C)C(C)CCC3(C)C(C)=CCCC32)C1=O- InChIKey
LKNAVZKSKJJHQH-UHFFFAOYSA-N- Molecular formula
- C22H30O4
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.21440943
Names & identifiers
- Preferred name
- 3-[(1,2,4a,5-Tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
- IUPAC
- 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
- English name
- isospongiaquinone
- Molecular formula
- C22H30O4
- Molecular weight
- 358.47
Names & synonyms
3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dioneSCHEMBL21397074DTXSID409898252,5-Cyclohexadiene-1.4-dione, 2-hydroxy-5-methoxy-3-((1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-2-Hydroxy-5-methoxy-3-[(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl]cyclohexa-2,5-diene-1,4-dioneisospongiaquinone2-Hydroxy-3-[[(1R)-1,2β,4aβ,5-tetramethyl-1,2,3,4,4a,7,8,8aα-octahydronaphthalene-1α-yl]methyl]-5-methoxy-1,4-benzoquinone2-Hydroxy-5-methoxy-3-[[(1R)-1,2,3,4,4a,7,8,8aα-octahydro-1,2β,4aβ,5-tetramethylnaphthalen-1α-yl]methyl]-2,5-cyclohexadiene-1,4-dione2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]-
Database identifiers
- CAS
69672-66-8- PubChem CID
- 129666
- DTXSID
DTXSID40989825
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 741
Physicochemical properties
- Melting point
- 95 · 95-98 °C
- Boiling point
- 477.9 · 477.9±45.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 2.92 · 2.92±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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