(3R)-6-[(2R)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,8-diol
PubChem CID: 52316409
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| Compound Synonyms | CHEMBL3906017 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R)-6-[(2R)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C25H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEZVNZBNOAECEC-IFMALSPDSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.063 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.68 |
| Compound Name | (3R)-6-[(2R)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.652062000000002 |
| Inchi | InChI=1S/C25H30O5/c1-14(2)5-9-18-19(20-10-7-15-6-8-17(26)13-21(15)29-20)11-16-12-22(27)25(3,4)30-24(16)23(18)28/h5-6,8,11,13,20,22,26-28H,7,9-10,12H2,1-4H3/t20-,22-/m1/s1 |
| Smiles | CC(=CCC1=C(C=C2C[C@H](C(OC2=C1O)(C)C)O)[C@H]3CCC4=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