(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one
PubChem CID: 10332913
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| Compound Synonyms | CHEMBL512313 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSWYLDYQGGURJS-CDGCEXEKSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.522 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.292 |
| Compound Name | (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1031752105263157 |
| Inchi | InChI=1S/C15H18O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10-11,13-14,16,18H,7H2,1-2H3/t10-,11-,13+,14+/m0/s1 |
| Smiles | CC1(C[C@@H]([C@@H]2[C@@H](O1)[C@@H](C3=CC=CC=C3C2=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all