(2S)-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
PubChem CID: 101396972
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| 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)-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTJFTUURCKWZOG-SFHVURJKSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.624 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.947 |
| Compound Name | (2S)-5-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 | -4.599528771428572 |
| Inchi | InChI=1S/C18H22O3/c1-12(2)6-5-8-18(4)9-7-14-16(21-18)10-13(3)15(11-19)17(14)20/h6-7,9-11,20H,5,8H2,1-4H3/t18-/m0/s1 |
| Smiles | CC1=CC2=C(C=C[C@](O2)(C)CCC=C(C)C)C(=C1C=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients