(2R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 162955077
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEXZVESBFWVISP-GBXRJUDBSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.258 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.171 |
| Compound Name | (2R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.241662800000001 |
| Inchi | InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-8-17-11-18(9-10-20(17)27)23-14-22(29)25-21(28)12-19(26)13-24(25)30-23/h5,7,9-13,23,26-28H,4,6,8,14H2,1-3H3/b16-7+/t23-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients