(2R)-2-[[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one
PubChem CID: 162651142
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4750735 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-[[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWUIGKLUZMSTNX-HZLBELHRSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.579 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.921 |
| Compound Name | (2R)-2-[[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2402272 |
| Inchi | InChI=1S/C20H30O4/c1-12-8-18(23)24-16(12)9-14-13(2)15(22)10-17-19(3,11-21)6-5-7-20(14,17)4/h8,14-17,21-22H,2,5-7,9-11H2,1,3-4H3/t14-,15-,16-,17-,19-,20+/m1/s1 |
| Smiles | CC1=CC(=O)O[C@@H]1C[C@@H]2C(=C)[C@@H](C[C@H]3[C@]2(CCC[C@]3(C)CO)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Argotaenia (Plant) Rel Props:Source_db:cmaup_ingredients