(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID: 11525453
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEQDKNXZIPLWAT-SANMLTNESA-N |
| Fcsp3 | 0.5 |
| Logs | -3.199 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.411 |
| Compound Name | (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.036683270588236 |
| Inchi | InChI=1S/C30H36O4/c1-18(2)7-8-19-15-21(16-20-11-13-30(5,6)34-27(19)20)26-17-24(31)22-9-10-25-23(28(22)32-26)12-14-29(3,4)33-25/h7,9-10,15-16,26H,8,11-14,17H2,1-6H3/t26-/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC(CC2)(C)C)[C@@H]3CC(=O)C4=C(O3)C5=C(C=C4)OC(CC5)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients