(3R)-2,2-dimethyl-8-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,7-diol
PubChem CID: 162928513
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-2,2-dimethyl-8-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C24H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAXXMVQLCVNGIS-VDZCTEQFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.708 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.252 |
| Compound Name | (3R)-2,2-dimethyl-8-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,7-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 | -5.799795888888888 |
| Inchi | InChI=1S/C24H28O3/c1-16(2)10-13-19-21(25)14-18(12-11-17-8-6-5-7-9-17)20-15-22(26)24(3,4)27-23(19)20/h5-12,14,22,25-26H,13,15H2,1-4H3/b12-11+/t22-/m1/s1 |
| Smiles | CC(=CCC1=C(C=C(C2=C1OC([C@@H](C2)O)(C)C)/C=C/C3=CC=CC=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients