3a,7,8,10a-Tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one
PubChem CID: 5088774
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJOIANWCBZYENR-UHFFFAOYSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.189 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.878 |
| Compound Name | 3a,7,8,10a-Tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6714156 |
| Inchi | InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3 |
| Smiles | CC1CC(C(C2C1(C3C=C(C(=O)C3(CC(=C2)CO)O)C)O)O)(C(=C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients