[(3R,5aS,6S,9aR,10aS)-3,9a-dihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulen-6-yl] acetate
PubChem CID: 162980563
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,5aS,6S,9aR,10aS)-3,9a-dihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSLRAIGSKXDEKP-RTOMLYRKSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.484 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.442 |
| Compound Name | [(3R,5aS,6S,9aR,10aS)-3,9a-dihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulen-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6913620000000003 |
| Inchi | InChI=1S/C22H34O4/c1-14(2)21(24)12-11-19(5)13-22(25)15(3)7-8-18(26-16(4)23)20(22,6)10-9-17(19)21/h9,14,18,24-25H,3,7-8,10-13H2,1-2,4-6H3/t18-,19-,20-,21+,22+/m0/s1 |
| Smiles | CC(C)[C@@]1(CC[C@@]2(C1=CC[C@]3([C@H](CCC(=C)[C@@]3(C2)O)OC(=O)C)C)C)O |
| 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