(9-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate
PubChem CID: 455806
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| Compound Synonyms | (9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate, CHEMBL340124, 3',4'-Di-O-acetyl-cis-khellactone, 3',4'-Di-O-acetyl-trans-khellactone |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJOWXMGENDGFDH-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.746 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.139 |
| Compound Name | (9-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.183077000000001 |
| Inchi | InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3 |
| Smiles | CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Dhana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Govanianum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Grande (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Longifolium (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Peucedanum Morisonii (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Peucedanum Nagpurense (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Peucedanum Ostruthium (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Peucedanum Palustre (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Peucedanum Ruthenicum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Peucedanum Stenocarpum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Peucedanum Terebinthaceum (Plant) Rel Props:Reference: