Methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
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Basic information
- CAS
89900-57-2- Standard SMILES
COC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CC[C@@H]3CC(=CC3=O)CC[C@@H]21- InChIKey
ZAGGYKLVUQTZDW-HIBPSGHXSA-N- Molecular formula
- C20H28O4
- Average molar mass
- 332.4 g/mol
- Monoisotopic mass
- 332.19875937
Names & identifiers
- Preferred name
- Methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
- IUPAC
- methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
- English name
- (4R,4aS,10R,13aR)-2,3,4,4a,5,6,9,10,11,12,13,13a-Dodecahydro-4,13a-dimethyl-9,13-dioxo-7,10-methano-1H-benzocycloundecene-4-carboxylic acid methyl ester
- Molecular formula
- C20H28O4
- Molecular weight
- 332.43
Names & synonyms
89900-57-2orb1992589AKOS040734127Methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylateT123972FoetidinFoetidin(diterpene)(4R,4aS,10R,13aR)-2,3,4,4a,5,6,9,10,11,12,13,13a-Dodecahydro-4,13a-dimethyl-9,13-dioxo-7,10-methano-1H-benzocycloundecene-4-carboxylic acid methyl ester7,10-Methano-1H-benzocycloundecene-4-carboxylic acid, 2,3,4,4a,5,6,9,10,11,12,13,13a-dodecahydro-4,13a-dimethyl-9,13-dioxo-, methyl ester, (4R,4aS,10R,13aR)- (9CI)
Database identifiers
- CAS
89900-57-2- PubChem CID
- 56776219
- Nikkaji
- J193.281K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 605
Physicochemical properties
- Boiling point
- 466.9 · 466.9±45.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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