CID 10466401
PubChem CID: 10466401
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| Compound Synonyms | 16148-24-6, (4aS)-4,4a,5,6,8aalpha,9-Hexahydro-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan-6-one, (4aS,5R,8aR)-3,4a,5-trimethyl-4,5,8a,9-tetrahydrobenzo[f][1]benzofuran-6-one |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5R,8aR)-3,4a,5-trimethyl-4,5,8a,9-tetrahydrobenzo[f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLBNCPFQVXNPFQ-ZIBATOQPSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.175 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.912 |
| Compound Name | CID 10466401 |
| 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 | -3.3818504588235294 |
| Inchi | InChI=1S/C15H18O2/c1-9-8-17-14-6-11-4-5-13(16)10(2)15(11,3)7-12(9)14/h4-5,8,10-11H,6-7H2,1-3H3/t10-,11-,15+/m0/s1 |
| Smiles | C[C@H]1C(=O)C=C[C@@H]2[C@@]1(CC3=C(C2)OC=C3C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients