4-[2-[(1R,2S,4S,4aS,8aS)-1,4-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-2,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
PubChem CID: 21578058
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4748921 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[2-[(1R,2S,4S,4aS,8aS)-1,4-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-2,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEHATVMLPFUSJH-GSWHXBPJSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.175 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.57 |
| Compound Name | 4-[2-[(1R,2S,4S,4aS,8aS)-1,4-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-2,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7115822000000005 |
| Inchi | InChI=1S/C21H32O6/c1-12-15(22)16(23)17-19(2,3)8-6-9-20(17,4)21(12,25)10-7-13-11-14(26-5)27-18(13)24/h11-12,14,16-17,23,25H,6-10H2,1-5H3/t12-,14?,16-,17+,20+,21-/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(OC3=O)OC)O)(CCCC2(C)C)C)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 - 2. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients