Hydroperoxide, 1-carboxy-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-9-phenanathryl,methyl ester
Basic information
- CAS
5395-87-9- Standard SMILES
COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(OO)CC12- InChIKey
CKEKAVJCRAMJMN-UHFFFAOYSA-N- Molecular formula
- C21H30O4
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.21440943
Names & identifiers
- Preferred name
- Hydroperoxide, 1-carboxy-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-9-phenanathryl,methyl ester
- IUPAC
- methyl 9-hydroperoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Names & synonyms
NSC 29655395-87-9Hydroperoxide, 1-carboxy-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-9-phenanathryl,methyl esterHydroperoxide, 1-carboxy-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-9-phenanathryl, methyl esterRefChem:348344NSC2965Hydroperoxide, 1-carboxy-1,2,3,4,4a,9,10,10a- octahydro-7-isopropyl-1,4a-dimethyl-9-phenanathryl, methyl estermethyl 9-hydroperoxy-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Database identifiers
- CAS
5395-87-9- PubChem CID
- 461808
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 504
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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