(4aR)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one
PubChem CID: 86302559
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| Compound Synonyms | CHEMBL3234611 |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aR)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWRWJNFMCJNXSU-HXUWFJFHSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.117 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.619 |
| Compound Name | (4aR)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.640323018181817 |
| Inchi | InChI=1S/C20H26O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11-13H,5-7,9-10H2,1-4H3/t20-/m1/s1 |
| Smiles | CC1=C([C@]2(CCCC(C2=CC1=O)(C)C)C)CCC3=COC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uncaria Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all