Basic information
- Standard SMILES
C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C- InChIKey
WDPDGHCWVZXPFP-NBSNSOTFSA-N- Molecular formula
- C20H22O5
- Average molar mass
- 342.4 g/mol
Overview
(1R)-7beta-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6alpha-methyl-5beta-allylbicyclo[3.2.1]oct-3-ene-2,8-dione has been reported in Ocotea porosa and Mespilodaphne veraguensis with data available.
Names & identifiers
- Preferred name
- 4-O-Demethylisokadsurenin D
- IUPAC
- (1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
- English name
- (1R)-7β-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6α-methyl-5β-allylbicyclo[3.2.1]oct-3-ene-2,8-dione
- Molecular formula
- C20H22O5
- Molecular weight
- 342.39
Names & synonyms
4-O-Demethylisokadsurenin D89104-59-6(1R)-7β-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6α-methyl-5β-allylbicyclo[3.2.1]oct-3-ene-2,8-dioneBicyclo[3.2.1]oct-3-ene-2,8-dione, 7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-(2-propenyl)-, [1R-(6-exo,7-endo)]- (9CI)
Database identifiers
- CAS
65527-31-3- Nikkaji
- J131.901I
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 609
Physicochemical properties
- Boiling point
- 519.687 · 519.687±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.245 · 1.245±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.923 · 7.923±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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