(4aS,10aR,11aR,11bS)-2-hydroxy-4,4,8,11b-tetramethyl-4a,5,6,10a,11,11a-hexahydronaphtho[2,1-f][1]benzofuran-3,9-dione
PubChem CID: 10782510
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| Compound Synonyms | CHEMBL5285598 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,10aR,11aR,11bS)-2-hydroxy-4,4,8,11b-tetramethyl-4a,5,6,10a,11,11a-hexahydronaphtho[2,1-f][1]benzofuran-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEWHSDALWFDVII-CQNRTFJUSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.115 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.451 |
| Compound Name | (4aS,10aR,11aR,11bS)-2-hydroxy-4,4,8,11b-tetramethyl-4a,5,6,10a,11,11a-hexahydronaphtho[2,1-f][1]benzofuran-3,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7472296000000007 |
| Inchi | InChI=1S/C20H24O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,9,13,15-16,21H,5-6,8H2,1-4H3/t13-,15-,16-,20+/m1/s1 |
| Smiles | CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(C=C(C(=O)C4(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients