8-[(1S,2R,3S,4R)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
PubChem CID: 14409177
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 8-[(1S,2R,3S,4R)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C28H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WZTQDHIHDRTWFQ-MNHALERFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.828 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.504 |
| Compound Name | 8-[(1S,2R,3S,4R)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 488.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.512061511111113 |
| Inchi | InChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3/t21-,22+,25-,26+ |
| Smiles | CC(=O)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)C)C2=C(C=CC3=C2OC(=O)C=C3)OC)C4=C(C=CC5=C4OC(=O)C=C5)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients