4-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-7,7-dimethyl-2-(3-methylbut-2-enyl)-6,8-dihydro-5H-naphthalene-1,6-diol
PubChem CID: 134154970
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| Compound Synonyms | CHEMBL3961352 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-7,7-dimethyl-2-(3-methylbut-2-enyl)-6,8-dihydro-5H-naphthalene-1,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C26H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDDAFCNRNKKJFR-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.778 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.979 |
| Compound Name | 4-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-7,7-dimethyl-2-(3-methylbut-2-enyl)-6,8-dihydro-5H-naphthalene-1,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.181635600000001 |
| Inchi | InChI=1S/C26H32O4/c1-15(2)5-6-17-11-20(19-13-24(28)26(3,4)14-21(19)25(17)29)22-10-8-16-7-9-18(27)12-23(16)30-22/h5,7,9,11-12,22,24,27-29H,6,8,10,13-14H2,1-4H3 |
| Smiles | CC(=CCC1=CC(=C2CC(C(CC2=C1O)(C)C)O)C3CCC4=C(O3)C=C(C=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients