trans-Methylkhellactone
PubChem CID: 21679806
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| Compound Synonyms | trans-Methylkhellactone, 23733-92-8, (9R,10S)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one, CHEMBL463635, AKOS040762444, CS-0138090 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10S)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDDPVXHWOABQJQ-UONOGXRCSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.444 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.646 |
| Compound Name | trans-Methylkhellactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6364855999999999 |
| Inchi | InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14+/m0/s1 |
| Smiles | CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prionosciadium Watsoni (Plant) Rel Props:Source_db:cmaup_ingredients