(3S,3aR,6aR)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
PubChem CID: 145976364
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| Compound Synonyms | CHEMBL4205621 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,6aR)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQQXEGDTERJIIO-OUJBWJOFSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.912 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.468 |
| Compound Name | (3S,3aR,6aR)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 264.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2765016105263154 |
| Inchi | InChI=1S/C14H16O5/c1-16-11-4-3-8(5-12(11)17-2)13-9-6-19-14(15)10(9)7-18-13/h3-5,9-10,13H,6-7H2,1-2H3/t9-,10-,13+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@H]3COC(=O)[C@H]3CO2)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients