[(9S,10S)-8,8-dimethyl-9-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate
PubChem CID: 86298516
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3290962 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10S)-8,8-dimethyl-9-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIVSJMYWHIZNJZ-OALUTQOASA-N |
| Fcsp3 | 0.5 |
| Logs | -3.522 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.502 |
| Compound Name | [(9S,10S)-8,8-dimethyl-9-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6685190137931043 |
| Inchi | InChI=1S/C22H26O7/c1-11(2)20(24)27-18-16-14(9-7-13-8-10-15(23)26-17(13)16)29-22(5,6)19(18)28-21(25)12(3)4/h7-12,18-19H,1-6H3/t18-,19-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Littoralis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Littoralis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Drypetes Littoralis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Griselinia Littoralis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Heritiera Littoralis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Manilkara Littoralis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Reference: