(3aR,8R,8aS)-2,3,3a,5,6,7,8,8a,9,10-Decahydro-3a,8a-dimethyl-5-methylene-1-(1-methylethyl)benz[f]azulen-8-ol
PubChem CID: 9994180
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| Compound Synonyms | DTXSID301109226, (3aR,8R,8aS)-2,3,3a,5,6,7,8,8a,9,10-Decahydro-3a,8a-dimethyl-5-methylene-1-(1-methylethyl)benz[f]azulen-8-ol, 87745-20-8 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aS,6R,10aR)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-benzo[f]azulen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 1.0 |
| Inchi Key | DXOIRDLMGPLRGJ-AQNXPRMDSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.838 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.287 |
| Compound Name | (3aR,8R,8aS)-2,3,3a,5,6,7,8,8a,9,10-Decahydro-3a,8a-dimethyl-5-methylene-1-(1-methylethyl)benz[f]azulen-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0826458 |
| Inchi | InChI=1S/C20H30O/c1-13(2)15-8-10-19(4)12-17-14(3)6-7-18(21)20(17,5)11-9-16(15)19/h12-13,18,21H,3,6-11H2,1-2,4-5H3/t18-,19-,20+/m1/s1 |
| Smiles | CC(C)C1=C2CC[C@@]3([C@@H](CCC(=C)C3=C[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