(4aR,5S,8S,8aR)-4a,5-dihydroxy-3,8-dimethyl-5-propan-2-yl-1,7,8,8a-tetrahydronaphthalene-2,6-dione
PubChem CID: 102039327
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,8S,8aR)-4a,5-dihydroxy-3,8-dimethyl-5-propan-2-yl-1,7,8,8a-tetrahydronaphthalene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBJXFLRRWCBXGH-OCVOHJKQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.747 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.424 |
| Compound Name | (4aR,5S,8S,8aR)-4a,5-dihydroxy-3,8-dimethyl-5-propan-2-yl-1,7,8,8a-tetrahydronaphthalene-2,6-dione |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8851893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-8(2)15(19)13(17)5-9(3)11-6-12(16)10(4)7-14(11,15)18/h7-9,11,18-19H,5-6H2,1-4H3/t9-,11+,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@@]([C@]2([C@@H]1CC(=O)C(=C2)C)O)(C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients