Populene D
PubChem CID: 24970698
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| Compound Synonyms | Populene D, (1R,6R)-1,4,4,6,9-pentamethyl-1,2,5,6-tetrahydrobenzo(f)isochromene-7,8-diol, (1R,6R)-1,4,4,6,9-pentamethyl-1,2,5,6-tetrahydrobenzo[f]isochromene-7,8-diol, CHEMBL462118, 1035531-20-4 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,6R)-1,4,4,6,9-pentamethyl-1,2,5,6-tetrahydrobenzo[f]isochromene-7,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOBSVKZWAVNACF-KOLCDFICSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.473 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.846 |
| Compound Name | Populene D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.540427971428571 |
| Inchi | InChI=1S/C18H24O3/c1-9-7-13-14(11(3)8-21-18(13,4)5)12-6-10(2)16(19)17(20)15(9)12/h6,9,11,19-20H,7-8H2,1-5H3/t9-,11+/m1/s1 |
| Smiles | C[C@@H]1CC2=C([C@H](COC2(C)C)C)C3=C1C(=C(C(=C3)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all