(1aR,4aS,8aS)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one
PubChem CID: 15560170
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| Compound Synonyms | (1aR,4aS,8aS)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one, SCHEMBL22320335 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aR,4aS,8aS)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C14H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPIBOQKDJNGGSK-BPNCWPANSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.062 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.902 |
| Compound Name | (1aR,4aS,8aS)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4629406 |
| Inchi | InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m0/s1 |
| Smiles | C[C@@]12CCCC([C@@]13C[C@H]3C(=O)C=C2)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients