1-Hydroxyacoronene
PubChem CID: 102585857
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| Compound Synonyms | 1-hydroxyacoronene, CHEBI:228319, DTXSID101133875, (1S,4S,5S)-1-Hydroxy-4,8-dimethyl-1-(1-methylethyl)spiro[4.5]dec-8-ene-2,7-dione, (1S,4S,5S)-4-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-dione, 185154-98-7 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,5S)-4-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUPNOMJEHZIMFF-TUKIKUTGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.394 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.739 |
| Compound Name | 1-Hydroxyacoronene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5104955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-9(2)15(18)13(17)7-11(4)14(15)6-5-10(3)12(16)8-14/h5,9,11,18H,6-8H2,1-4H3/t11-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@@]([C@]12CC=C(C(=O)C2)C)(C(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients