9-Anthryl-1-myrtenol
PubChem CID: 601382
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| Compound Synonyms | 9-Anthryl-1-myrtenol, KYUCWHDCRBVCDT-UHFFFAOYSA-N, 9-Anthryl(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol # |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | anthracen-9-yl-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C24H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYUCWHDCRBVCDT-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.408 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.58 |
| Compound Name | 9-Anthryl-1-myrtenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.806521 |
| Inchi | InChI=1S/C24H24O/c1-24(2)17-11-12-20(21(24)14-17)23(25)22-18-9-5-3-7-15(18)13-16-8-4-6-10-19(16)22/h3-10,12-13,17,21,23,25H,11,14H2,1-2H3 |
| Smiles | CC1(C2CC=C(C1C2)C(C3=C4C=CC=CC4=CC5=CC=CC=C53)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients