(3R,3aR,6S)-3-(furan-2-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID: 162985620
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,3aR,6S)-3-(furan-2-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C14H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NXIVBEINPTVKFF-DUFXMDAXSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3R,3aR,6S)-3-(furan-2-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2811791555555554 |
| Inchi | InChI=1S/C14H16O4/c1-8-9(15)5-6-14(2)11(8)13(16)18-12(14)10-4-3-7-17-10/h3-4,7,9,12,15H,5-6H2,1-2H3/t9-,12-,14+/m0/s1 |
| Smiles | CC1=C2C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=CC=CO3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients