(1S,4aR,5S,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 162910384
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| Topological Polar Surface Area | 67.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aR,5S,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWQHIMAXZZEVJA-ZSXHRAQDSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.168 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.338 |
| Compound Name | (1S,4aR,5S,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.122395466666667 |
| Inchi | InChI=1S/C20H26O4/c1-13-5-6-17-19(2,8-4-9-20(17,3)18(22)23)15(13)11-16(21)14-7-10-24-12-14/h7,10,12,15,17H,1,4-6,8-9,11H2,2-3H3,(H,22,23)/t15-,17+,19+,20-/m0/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CC(=O)C3=COC=C3)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients