methyl (1S,2R,4aR,9aR)-1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulene-6-carboxylate
PubChem CID: 162851024
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,2R,4aR,9aR)-1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBCUXCIKPZPERP-MLCUKSTJSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.337 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.906 |
| Compound Name | methyl (1S,2R,4aR,9aR)-1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulene-6-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8274976923076927 |
| Inchi | InChI=1S/C21H28O5/c1-14-7-9-21(24)11-15(19(23)25-3)5-4-6-18(21)20(14,2)12-17(22)16-8-10-26-13-16/h5,8,10,13-14,18,24H,4,6-7,9,11-12H2,1-3H3/t14-,18-,20+,21-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2(CC(=CCC[C@@H]2[C@@]1(C)CC(=O)C3=COC=C3)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bussea Sakalava (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients