(3R,7S)-3,7-dihydroxy-3,5,5-trimethyl-7-propan-2-yl-4,6-dihydro-2H-inden-1-one
PubChem CID: 14758697
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,7S)-3,7-dihydroxy-3,5,5-trimethyl-7-propan-2-yl-4,6-dihydro-2H-inden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTAISJWYEQRAJZ-CABCVRRESA-N |
| Fcsp3 | 0.8 |
| Logs | -3.46 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.646 |
| Compound Name | (3R,7S)-3,7-dihydroxy-3,5,5-trimethyl-7-propan-2-yl-4,6-dihydro-2H-inden-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0063948 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)15(18)8-13(3,4)6-10-12(15)11(16)7-14(10,5)17/h9,17-18H,6-8H2,1-5H3/t14-,15+/m1/s1 |
| Smiles | CC(C)[C@]1(CC(CC2=C1C(=O)C[C@@]2(C)O)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients