(3S)-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydropyrano[2,3-f]chromen-4-one
PubChem CID: 162938364
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FHQIUPHJETXRLG-MRXNPFEDSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.979 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.994 |
| Compound Name | (3S)-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.803428696551725 |
| Inchi | InChI=1S/C23H24O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-11,16H,12H2,1-5H3/t16-/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC[C@@H](C3=O)C4=CC(=C(C=C4OC)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients