2-[(1R,2R,3S,4aR,5R,8aR)-1,3,5-trihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal
PubChem CID: 162938541
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(1R,2R,3S,4aR,5R,8aR)-1,3,5-trihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBRQQMLZTXBPSB-RHTUOURWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.704 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.297 |
| Compound Name | 2-[(1R,2R,3S,4aR,5R,8aR)-1,3,5-trihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4978893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-8-4-5-11(18)15(3)6-10(17)12(9(2)7-16)14(19)13(8)15/h7,10-14,17-19H,1-2,4-6H2,3H3/t10-,11+,12+,13-,14-,15-/m0/s1 |
| Smiles | C[C@@]12C[C@@H]([C@H]([C@@H]([C@@H]1C(=C)CC[C@H]2O)O)C(=C)C=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients