4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 162663773
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| Compound Synonyms | CHEMBL4779116 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYSBNCLKMCAVGP-JLTOFOAXSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.811 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.669 |
| Compound Name | 4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2388226 |
| Inchi | InChI=1S/C20H26O5/c1-11-13(6-5-12-8-10-25-18(12)24)20(4)9-7-14(21)19(2,3)17(20)16(23)15(11)22/h8,14,21,23H,5-7,9-10H2,1-4H3/t14-,20-/m1/s1 |
| Smiles | CC1=C([C@]2(CC[C@H](C(C2=C(C1=O)O)(C)C)O)C)CCC3=CCOC3=O |
| 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