Preisocalamendiol
PubChem CID: 12305706
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| Compound Synonyms | Preisocalamendiol, 25645-19-6, (+)-Preisocalamenediol, CHEBI:68149, Preisocalamenediol, (2S,5E)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one, (2S,5E)-5-Methyl-9-methylene-2-isopropyl-5-cyclodecen-1-one, CHEMBL1814553, DTXSID801316452, HY-N1537, 5-Cyclodecen-1-one, 5-methyl-9-methylene-2-(1-methylethyl)-, (S-(E))-, AKOS040762221, FS-9665, CS-0017086, Q27136639, (2S,5E)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S,5E)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTFJNWQFKJITEE-CYIWUNGXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.381 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.484 |
| Compound Name | Preisocalamendiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7547072 |
| Inchi | InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6+/t14-/m0/s1 |
| Smiles | C/C/1=C\CCC(=C)CC(=O)[C@@H](CC1)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Capitatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all