(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 11648289
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| 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]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRPHVGHSSGBDCB-MHZLTWQESA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -4.308 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.895 |
| Compound Name | (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-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 | -7.276383270588236 |
| Inchi | InChI=1S/C30H36O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-12,15-16,27,31H,9-10,13-14,17H2,1-6H3/t27-/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC(CC2)(C)C)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(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