4-[(1E)-2-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-7-yl)ethenyl]-1,3-benzenediol
PubChem CID: 11722912
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| Compound Synonyms | DTXSID201135250, 4-[(1E)-2-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-7-yl)ethenyl]-1,3-benzenediol, 194144-02-0 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-2-(5-hydroxy-2,2-dimethylchromen-7-yl)ethenyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPKBRABQIHPIEA-ONEGZZNKSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.205 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.19 |
| Compound Name | 4-[(1E)-2-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-7-yl)ethenyl]-1,3-benzenediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5697507565217395 |
| Inchi | InChI=1S/C19H18O4/c1-19(2)8-7-15-17(22)9-12(10-18(15)23-19)3-4-13-5-6-14(20)11-16(13)21/h3-11,20-22H,1-2H3/b4-3+ |
| Smiles | CC1(C=CC2=C(C=C(C=C2O1)/C=C/C3=C(C=C(C=C3)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Mupinensis (Plant) Rel Props:Source_db:cmaup_ingredients