(3R,3aR,7aS)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
PubChem CID: 12125546
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| Compound Synonyms | SCHEMBL5174758 |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,3aR,7aS)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBPPPUZMFQKLNP-IVZWLZJFSA-N |
| Fcsp3 | 0.8 |
| Logs | -6.793 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.309 |
| Compound Name | (3R,3aR,7aS)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9808694 |
| Inchi | InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m0/s1 |
| Smiles | C[C@H]1CO[C@H]2[C@@H]1CCC(=C2)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all