[(4aS,8S,8aR,9aS)-9a-methoxy-3,5,8a-trimethyl-2,7-dioxo-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-8-yl] acetate
PubChem CID: 145950669
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| Compound Synonyms | CHEMBL4170685 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aS,8S,8aR,9aS)-9a-methoxy-3,5,8a-trimethyl-2,7-dioxo-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C18H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFSZREIMUKHMHG-XFHKCVFHSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -0.735 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.429 |
| Compound Name | [(4aS,8S,8aR,9aS)-9a-methoxy-3,5,8a-trimethyl-2,7-dioxo-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3702816000000007 |
| Inchi | InChI=1S/C18H22O6/c1-9-6-14(20)15(23-11(3)19)17(4)8-18(22-5)13(7-12(9)17)10(2)16(21)24-18/h6,12,15H,7-8H2,1-5H3/t12-,15+,17+,18-/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1CC3=C(C(=O)O[C@]3(C2)OC)C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients