1-Hydroxycyclocolorenone
PubChem CID: 44566212
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| Compound Synonyms | 1-Hydroxycyclocolorenone, CHEMBL506355 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,4S,4aR,7bR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBZKCPGSZOLGGP-LGRMDKJXSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.304 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.379 |
| Compound Name | 1-Hydroxycyclocolorenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4962017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)12-9(2)11(16)7-15(8,12)17/h8,10,13,17H,5-7H2,1-4H3/t8-,10-,13-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@H](C2(C)C)C3=C(C(=O)C[C@@]13O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all