Brasila-5,10-diene
PubChem CID: 15484922
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| Compound Synonyms | Brasila-5,10-diene, LMPR0103290001, (3S,3aR)-3,5,5-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,6-hexahydroindene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,3aR)-3,5,5-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,6-hexahydroindene |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUBSAWBFAOYMLQ-SMDDNHRTSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.445 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.827 |
| Compound Name | Brasila-5,10-diene |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.046113399999999 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-15(4,5)9-14-11(3)6-7-12(13)14/h11,14H,1,6-9H2,2-5H3/t11-,14+/m0/s1 |
| Smiles | C[C@H]1CCC2=C(CC(C[C@H]12)(C)C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conocephalum Conicum (Plant) Rel Props:Source_db:cmaup_ingredients