Kikkanol C
PubChem CID: 46173953
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| Compound Synonyms | Kikkanol C, CHEBI:81211, C17605, Q27155156, (4aS,5S,6R,7S,8aR)-5,6-dihydroxy-4a-methyl-7-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde, 225643-64-1 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,5S,6R,7S,8aR)-5,6-dihydroxy-4a-methyl-7-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAQCTOHOWHIWCT-AHDPXTMNSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.604 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.577 |
| Compound Name | Kikkanol C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4380947999999996 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]2C(=CCC[C@@]2([C@@H]([C@@H]1O)O)C)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients