Regiolone
PubChem CID: 44576009
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Regiolone, 137494-04-3, (-)-isosclerone, (4R)-4,8-Dihydroxy-3,4-dihydro-2H-naphthalen-1-one, (R)-(-)-Regiolone, Regiolone, (R)-(-)-, CP52QT43RP, 1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4R)-, (4R)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone, 1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (R)-, UNII-CP52QT43RP, ISOSCLERONE, (R)-, CHEMBL482610, HY-N8416, (4R)-4,8-Dihydroxy-alpha-tetralone, AKOS028109227, DA-77389, CS-0144126, (4R)-4,8-DIHYDROXY-.ALPHA.-TETRALONE |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C10H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXYYTDCENDYKBR-SSDOTTSWSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.263 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.955 |
| Compound Name | Regiolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9855978615384617 |
| Inchi | InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1 |
| Smiles | C1CC(=O)C2=C([C@@H]1O)C=CC=C2O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Engelhardia Roxburghiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all