Basic information
- CAS
15372-53-9- Standard SMILES
COc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)C(=O)CC(=O)[C@]21C- InChIKey
PXTHHLLUTFCXQI-HRAATJIYSA-N- Molecular formula
- C21H28O3
- Average molar mass
- 328.4 g/mol
Names & identifiers
- Preferred name
- CID 22295148
- IUPAC
- (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-10,10a-dihydro-9H-phenanthrene-2,4-dione
- English name
- (+)-13-Methoxytotara-8,11,13-triene-1,3-dione
- Molecular formula
- C21H28O3
- Molecular weight
- 328.45
Names & synonyms
15372-53-9(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-10,10a-dihydro-9H-phenanthrene-2,4-dione(+)-1,3-Dioxototarol methyl ether(+)-13-Methoxytotara-8,11,13-triene-1,3-dione14-Isopropyl-13-methoxypodocarpa-8,11,13-triene-1,3-dionePodocarpa-8,11,13-triene-1,3-dione, 14-isopropyl-13-methoxy- (7CI,8CI)
Database identifiers
- CAS
15372-53-9- Nikkaji
- J144.091H
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 535
Physicochemical properties
- Boiling point
- 446.2 · 446.2±45.0 °C(Predicted)
- Density
- 1.064 · 1.064±0.06 g/cm3(Predicted)
- pka
- 9.66 · 9.66±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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