methyl (6S)-1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate
PubChem CID: 101493018
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (6S)-1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRDSRFIUTJVJAD-IEOXRBHFSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.563 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.115 |
| Compound Name | methyl (6S)-1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6780250000000003 |
| Inchi | InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3/t10?,20-/m0/s1 |
| Smiles | CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients