4S-Shinanolone
PubChem CID: 11412869
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| Compound Synonyms | 4S-SHINANOLONE, CHEMBL459915, (4S)-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOCZVRFSKAUXRP-QMMMGPOBSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.194 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.986 |
| Compound Name | 4S-Shinanolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.274969657142857 |
| Inchi | InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3/t8-/m0/s1 |
| Smiles | CC1=CC2=C(C(=O)CC[C@@H]2O)C(=C1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all