(4aR,9aR,10R)-10-hydroxy-2-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one
PubChem CID: 101064500
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,9aR,10R)-10-hydroxy-2-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFJHEGLUSLQBNU-MCIONIFRSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.61 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.233 |
| Compound Name | (4aR,9aR,10R)-10-hydroxy-2-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7198806705882355 |
| Inchi | InChI=1S/C15H16O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-6,12-14,16H,7-8H2,1H3/t12-,13-,14+/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@@H](C1)C(=O)C3=CC=CC=C3[C@@H]2O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients