4-[2-[(4S,4aR,6R,8aS)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
PubChem CID: 162657750
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| Compound Synonyms | CHEMBL4759110 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(4S,4aR,6R,8aS)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVWWFFBEMFTTFE-ITNOEGCOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.254 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.769 |
| Compound Name | 4-[2-[(4S,4aR,6R,8aS)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2265830000000006 |
| Inchi | InChI=1S/C21H30O6/c1-11-13(7-6-12-10-15(26-5)27-19(12)25)21(4)9-8-14(22)20(2,3)18(21)17(24)16(11)23/h10,14-15,17-18,22,24H,6-9H2,1-5H3/t14-,15?,17-,18+,21-/m1/s1 |
| Smiles | CC1=C([C@]2(CC[C@H](C([C@@H]2[C@@H](C1=O)O)(C)C)O)C)CCC3=CC(OC3=O)OC |
| 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