(5aR,6S,9aS,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-ol
PubChem CID: 21637529
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aR,6S,9aS,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRZCREAOZGZNGX-LWYYNNOASA-N |
| Fcsp3 | 0.8 |
| Logs | -4.183 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.244 |
| Compound Name | (5aR,6S,9aS,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.315645 |
| Inchi | InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-17-14(3)6-7-18(21)20(17,5)11-9-16(15)19/h13,17-18,21H,3,6-12H2,1-2,4-5H3/t17-,18-,19-,20+/m0/s1 |
| Smiles | CC(C)C1=C2CC[C@]3([C@H](CCC(=C)[C@@H]3C[C@@]2(CC1)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients