(8aS)-3,8a-dimethyl-5-methylidene-4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID: 5319039
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8aS)-3,8a-dimethyl-5-methylidene-4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQICWKRTHOPTEO-SSDMNJCBSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.992 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.327 |
| Compound Name | (8aS)-3,8a-dimethyl-5-methylidene-4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8744033999999994 |
| Inchi | InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,12-13H,1,5,7-8H2,2-3H3/t12?,13?,15-/m1/s1 |
| Smiles | CC1=C2CC3C(=C)CC=C[C@@]3(CC2OC1=O)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