(3S,3aS,5R,8R,8aS)-8-methoxy-3,8-dimethyl-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
PubChem CID: 10633596
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,5R,8R,8aS)-8-methoxy-3,8-dimethyl-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C16H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFGCDEUJOOZBRL-XFIYOXNOSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3S,3aS,5R,8R,8aS)-8-methoxy-3,8-dimethyl-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2354738 |
| Inchi | InChI=1S/C16H28O/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)14(15)10-13/h12-15H,1,6-10H2,2-5H3/t12-,13+,14-,15-,16+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@H]1C[C@@H](CC[C@@]2(C)OC)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients