(3aR)-8-(hydroxymethyl)-1,5-dimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione
PubChem CID: 54576216
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3aR)-8-(hydroxymethyl)-1,5-dimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C15H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GKSSCOBCDYINTF-CYBMUJFWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.597 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.639 |
| Compound Name | (3aR)-8-(hydroxymethyl)-1,5-dimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1547925999999993 |
| Inchi | InChI=1S/C15H14O4/c1-7-3-13-10(8(2)15(18)19-13)5-11-9(6-16)4-12(17)14(7)11/h4-5,13,16H,3,6H2,1-2H3/t13-/m1/s1 |
| Smiles | CC1=C2C(=CC3=C(C(=O)O[C@@H]3C1)C)C(=CC2=O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients