(4S,4aR,9aR)-1,4,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulene
PubChem CID: 12153964
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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 | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,4aR,9aR)-1,4,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulene |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZAPWYHXDQNUKG-RRFJBIMHSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.036 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.541 |
| Compound Name | (4S,4aR,9aR)-1,4,4a,7-tetramethyl-3,4,5,8,9,9a-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.715213399999999 |
| Inchi | InChI=1S/C15H24/c1-11-5-8-14-12(2)6-7-13(3)15(14,4)10-9-11/h6,9,13-14H,5,7-8,10H2,1-4H3/t13-,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC=C([C@@H]2[C@@]1(CC=C(CC2)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients