(3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-one
PubChem CID: 10955962
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| Compound Synonyms | (3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-one, Salicifoliol, CHEBI:132822, (3S,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYZRWYQBGNTGTK-HOTUBEGUSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.066916666666666 |
| Inchi | InChI=1S/C13H14O5/c1-16-11-4-7(2-3-10(11)14)12-8-5-18-13(15)9(8)6-17-12/h2-4,8-9,12,14H,5-6H2,1H3/t8-,9-,12+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC(=O)[C@H]3CO2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Wikstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients