(1aR,4S,4aS,7R,7aS,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
PubChem CID: 14396696
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aR,4S,4aS,7R,7aS,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVQCFCMDMCMZBG-AOWZIMASSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.228 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.841 |
| Compound Name | (1aR,4S,4aS,7R,7aS,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9466002 |
| Inchi | InChI=1S/C15H26O2/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10,17)8-16/h9-13,16-17H,4-8H2,1-3H3/t9-,10+,11-,12-,13-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@]2(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients