1-[(1R,3aR,10aS)-1,7,9-trihydroxy-1,4,4-trimethyl-3,3a,10,10a-tetrahydro-2H-cyclopenta[c][1]benzoxepin-6-yl]-2-methylpropan-1-one
PubChem CID: 132566296
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| Compound Synonyms | CHEMBL3910126 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(1R,3aR,10aS)-1,7,9-trihydroxy-1,4,4-trimethyl-3,3a,10,10a-tetrahydro-2H-cyclopenta[c][1]benzoxepin-6-yl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYNYIEMRONGTSA-MTJIALIYSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.609 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.784 |
| Compound Name | 1-[(1R,3aR,10aS)-1,7,9-trihydroxy-1,4,4-trimethyl-3,3a,10,10a-tetrahydro-2H-cyclopenta[c][1]benzoxepin-6-yl]-2-methylpropan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.364321800000001 |
| Inchi | InChI=1S/C20H28O5/c1-10(2)17(23)16-15(22)9-14(21)11-8-13-12(6-7-20(13,5)24)19(3,4)25-18(11)16/h9-10,12-13,21-22,24H,6-8H2,1-5H3/t12-,13+,20-/m1/s1 |
| Smiles | CC(C)C(=O)C1=C(C=C(C2=C1OC([C@@H]3CC[C@@]([C@H]3C2)(C)O)(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients