Aphanamol Ii
PubChem CID: 44566761
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| Compound Synonyms | aphanamol II, CHEMBL504100, (3S,3aR,8R,8aR)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde, 91410-62-7 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,8R,8aR)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBTLMTQHIPAVNS-BYNSBNAKSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.741 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.249 |
| Compound Name | Aphanamol Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.063401 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13-,14+,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@H]1C=C(CC[C@H]2O)C=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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