(9R,9aR)-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulene
PubChem CID: 12993379
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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 | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,9aR)-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulene |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMGZKUMTFGHNRS-CHWSQXEVSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.842 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.787 |
| Compound Name | (9R,9aR)-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulene |
| 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 | -4.105813399999999 |
| Inchi | InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-/m1/s1 |
| Smiles | C[C@@H]1CCCC(C2=CC(=CC[C@H]12)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients