Dipetalolactone
PubChem CID: 11438305
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| Compound Synonyms | Dipetalolactone, 57601-61-3, 10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11,17-hexaen-4-one, Hortiline, 10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1(14),2(7),5,8(13),11,17-hexaen-4-one, CHEMBL481240, 6,6,10,10-TETRAMETHYL-2H,6H,10H-BENZO[1,2-B:3,4-B':5,6-B'']TRIPYRAN-2-ONE, FS-10643, DB-325465, 6,6,10,10-Tetramethyl-2H,6H,10H-benzo[1,2-b, 6,6,10,10-tetramethyl-1,5,9-trioxatriphenylen-2-one |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11,17-hexaen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHLCTWNBGOOKAJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.351 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.732 |
| Compound Name | Dipetalolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.390002930434782 |
| Inchi | InChI=1S/C19H18O4/c1-18(2)9-7-12-15-11(5-6-14(20)21-15)16-13(17(12)23-18)8-10-19(3,4)22-16/h5-10H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(=O)C=C3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hortia Arborea (Plant) Rel Props:Source_db:cmaup_ingredients