1-Oxo-9-Desoxycacalol
PubChem CID: 14190077
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| Compound Synonyms | 1-oxo-9-desoxycacalol, (5S)-3,4,5-trimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-one, (5S)-3,4,5-trimethyl-6,7-dihydro-5H-benzo(f)(1)benzofuran-8-one, CHEMBL250878 |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-3,4,5-trimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPKOSNJRJUMSBQ-QMMMGPOBSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.885 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.805 |
| Compound Name | 1-Oxo-9-Desoxycacalol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8395689058823526 |
| Inchi | InChI=1S/C15H16O2/c1-8-4-5-12(16)11-6-13-15(9(2)7-17-13)10(3)14(8)11/h6-8H,4-5H2,1-3H3/t8-/m0/s1 |
| Smiles | C[C@H]1CCC(=O)C2=CC3=C(C(=CO3)C)C(=C12)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all