Wouryslhffsmah-xhdpsfhlsa-
PubChem CID: 21592236
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| Compound Synonyms | CHEMBL459412, WOURYSLHFFSMAH-XHDPSFHLSA-, InChI=1/C15H20O3/c1-9(2)11-6-7-15(3,18)13-5-4-10(14(16)17)8-12(11)13/h4-5,8-9,11,18H,6-7H2,1-3H3,(H,16,17)/t11-,15+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,8S)-5-hydroxy-5-methyl-8-propan-2-yl-7,8-dihydro-6H-naphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOURYSLHFFSMAH-XHDPSFHLSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.523 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.902 |
| Compound Name | Wouryslhffsmah-xhdpsfhlsa- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1700630666666667 |
| Inchi | InChI=1S/C15H20O3/c1-9(2)11-6-7-15(3,18)13-5-4-10(14(16)17)8-12(11)13/h4-5,8-9,11,18H,6-7H2,1-3H3,(H,16,17)/t11-,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@](C2=C1C=C(C=C2)C(=O)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all