(4aR,11bR)-7-hydroxy-4,4,11b-trimethyl-8-methylidene-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 102356329
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,11bR)-7-hydroxy-4,4,11b-trimethyl-8-methylidene-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWWKODHNRHEPJJ-QRWLVFNGSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.471 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.488 |
| Compound Name | (4aR,11bR)-7-hydroxy-4,4,11b-trimethyl-8-methylidene-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.523179278260869 |
| Inchi | InChI=1S/C20H24O3/c1-11-16-14(23-18(11)22)10-13-12(17(16)21)6-7-15-19(2,3)8-5-9-20(13,15)4/h10,15,21H,1,5-9H2,2-4H3/t15-,20+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CCC3=C(C4=C(C=C23)OC(=O)C4=C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients