(3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID: 14830717
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| Compound Synonyms | CHEMBL4796477 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIYCTLMIEJRIEX-NILFDRSVSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.368 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.83 |
| Compound Name | (3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0173242 |
| Inchi | InChI=1S/C17H26O4/c1-11-10-15-14(12(2)16(18)21-15)7-6-13(11)8-9-17(3,19-4)20-5/h6,11,14-15H,2,7-10H2,1,3-5H3/t11-,14+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](CC=C1CCC(C)(OC)OC)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients