Basic information
- CAS
6636-96-0- Standard SMILES
CC(C)C1=CCC2C(=C1)CCC1C(C)(N=C=O)CCCC21C- InChIKey
FMIZDUFZXVZRQO-UHFFFAOYSA-N- Molecular formula
- C20H29NO
- Average molar mass
- 299.4 g/mol
- Monoisotopic mass
- 299.22491455
Names & identifiers
- Preferred name
- 1-Isocyanato-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene
- IUPAC
- 1-isocyanato-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene
Names & synonyms
6636-96-01-isocyanato-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthreneNSC52325DTXSID60287739NSC-52325
Database identifiers
- CAS
6636-96-0- PubChem CID
- 243100
- DTXSID
DTXSID60287739
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 566
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…