(2aR,4aR,8aS)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]indene
PubChem CID: 162884580
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2aR,4aR,8aS)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]indene |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTMKWDWWHXRNMO-BPLDGKMQSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.833 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.998 |
| Compound Name | (2aR,4aR,8aS)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]indene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3515134 |
| Inchi | InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h12H,1,5-10H2,2-4H3/t12-,14-,15-/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@]13CC([C@H]3CC2)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients