8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
PubChem CID: 26183438
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBPWCIPDCMVUFT-GDBMZVCRSA-N |
| Fcsp3 | 0.3125 |
| Logs | -2.592 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.56 |
| Compound Name | 8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9710339523809521 |
| Inchi | InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3/t14-,16-/m1/s1 |
| Smiles | CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients