2-(3-Hydroxy-4-methylpent-4-enyl)-2-methyl-7-pentylchromen-5-ol
PubChem CID: 44139613
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| Compound Synonyms | CHEMBL558682 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-7-pentylchromen-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDJFUDPWCZNLTI-UHFFFAOYSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.179 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.481 |
| Compound Name | 2-(3-Hydroxy-4-methylpent-4-enyl)-2-methyl-7-pentylchromen-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.250301599999999 |
| Inchi | InChI=1S/C21H30O3/c1-5-6-7-8-16-13-19(23)17-9-11-21(4,24-20(17)14-16)12-10-18(22)15(2)3/h9,11,13-14,18,22-23H,2,5-8,10,12H2,1,3-4H3 |
| Smiles | CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC(C(=C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all