(1R,3aR,4R,8aS)-1-methoxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-ol
PubChem CID: 15896127
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3aR,4R,8aS)-1-methoxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIEPKGKUTCZHLV-QKPAOTATSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.402 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.572 |
| Compound Name | (1R,3aR,4R,8aS)-1-methoxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9234675999999995 |
| Inchi | InChI=1S/C16H28O2/c1-11(2)12-6-8-15(3,17)13-7-9-16(4,18-5)14(13)10-12/h10-11,13-14,17H,6-9H2,1-5H3/t13-,14+,15-,16-/m1/s1 |
| Smiles | CC(C)C1=C[C@H]2[C@@H](CC[C@@]2(C)OC)[C@](CC1)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients