(5aS,8R,9aS,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-8,9a-diol
PubChem CID: 13969914
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aS,8R,9aS,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-8,9a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEHZXAFZUPRJBB-FUMNGEBKSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.522 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.119 |
| Compound Name | (5aS,8R,9aS,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-8,9a-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5328388000000004 |
| Inchi | InChI=1S/C20H32O2/c1-13(2)15-6-9-18(4)12-20(22)14(3)17(21)8-11-19(20,5)10-7-16(15)18/h13,17,21-22H,3,6-12H2,1-2,4-5H3/t17-,18+,19+,20-/m1/s1 |
| Smiles | CC(C)C1=C2CC[C@]3(CC[C@H](C(=C)[C@@]3(C[C@@]2(CC1)C)O)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