(2S)-8-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
PubChem CID: 101396971
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-8-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJIIQTGFDKFIPZ-SFHVURJKSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -7.304 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.514 |
| Compound Name | (2S)-8-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.25302877142857 |
| Inchi | InChI=1S/C18H22O3/c1-12(2)6-5-8-18(4)9-7-14-10-15(11-19)13(3)16(20)17(14)21-18/h6-7,9-11,20H,5,8H2,1-4H3/t18-/m0/s1 |
| Smiles | CC1=C(C=C2C=C[C@](OC2=C1O)(C)CCC=C(C)C)C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients