(8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran
PubChem CID: 5319038
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| Compound Synonyms | SCHEMBL13772561 |
|---|---|
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZQURGSQMBBPRU-AWKYBWMHSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.665 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.903 |
| Compound Name | (8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 214.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7057596 |
| Inchi | InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4,6,9,13H,1,5,7-8H2,2-3H3/t13?,15-/m1/s1 |
| Smiles | CC1=COC2=C1CC3C(=C)CC=C[C@@]3(C2)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients