(1aR,4R,4aS,7R,7aS,7bR)-4,7-dimethyl-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxirene-4,7-diol
PubChem CID: 162959514
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aR,4R,4aS,7R,7aS,7bR)-4,7-dimethyl-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxirene-4,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIFOXQSFMIBNQJ-BBZRCZKMSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.224 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.183 |
| Compound Name | (1aR,4R,4aS,7R,7aS,7bR)-4,7-dimethyl-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxirene-4,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.459894 |
| Inchi | InChI=1S/C15H26O3/c1-9(2)15-8-7-13(3,16)10-5-6-14(4,17)11(10)12(15)18-15/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14+,15+/m0/s1 |
| Smiles | CC(C)[C@]12CC[C@@]([C@H]3CC[C@@]([C@@H]3[C@H]1O2)(C)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients