Kiglikynkwylit-yjlwdspxsa-
PubChem CID: 21668660
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| Compound Synonyms | KIGLIKYNKWYLIT-YJLWDSPXSA-, InChI=1/C20H32O4/c1-13-12-15(23-14(2)21)17-18(3,4)9-7-10-19(17,5)20(13)11-6-8-16(22)24-20/h13,15,17H,6-12H2,1-5H3/t13-,15-,17+,19+,20-/m1/s1 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-6'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxane]-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KIGLIKYNKWYLIT-YJLWDSPXSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.733 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.688 |
| Compound Name | Kiglikynkwylit-yjlwdspxsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7047264 |
| Inchi | InChI=1S/C20H32O4/c1-13-12-15(23-14(2)21)17-18(3,4)9-7-10-19(17,5)20(13)11-6-8-16(22)24-20/h13,15,17H,6-12H2,1-5H3/t13-,15-,17+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CCCC(=O)O3)(CCCC2(C)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients