(1S,4aS,7R,8aR)-4-[2-(furan-3-yl)ethyl]-1,7-dihydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID: 162645904
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| Compound Synonyms | CHEMBL4741066 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aS,7R,8aR)-4-[2-(furan-3-yl)ethyl]-1,7-dihydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWKHXADWVTXNDA-PHXBYCTMSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.502 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.455 |
| Compound Name | (1S,4aS,7R,8aR)-4-[2-(furan-3-yl)ethyl]-1,7-dihydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6527946666666673 |
| Inchi | InChI=1S/C20H28O4/c1-12-14(6-5-13-8-10-24-11-13)20(4)9-7-15(21)19(2,3)18(20)17(23)16(12)22/h8,10-11,15,17-18,21,23H,5-7,9H2,1-4H3/t15-,17-,18+,20-/m1/s1 |
| Smiles | CC1=C([C@]2(CC[C@H](C([C@@H]2[C@@H](C1=O)O)(C)C)O)C)CCC3=COC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients