5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol
PubChem CID: 137638159
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| Compound Synonyms | CHEMBL4070007 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C24H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFXULLDGLDNOOD-VOTSOKGWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.488 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.599 |
| Compound Name | 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.932095888888889 |
| Inchi | InChI=1S/C24H28O3/c1-16-5-4-12-24(2,3)21(16)15-20-22(26)13-18(14-23(20)27)7-6-17-8-10-19(25)11-9-17/h5-11,13-14,21,25-27H,4,12,15H2,1-3H3/b7-6+ |
| Smiles | CC1=CCCC(C1CC2=C(C=C(C=C2O)/C=C/C3=CC=C(C=C3)O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients