(3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one
PubChem CID: 162882717
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXGXQFHTSZQPIJ-DZXGNUPDSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.601 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.477 |
| Compound Name | (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0306396 |
| Inchi | InChI=1S/C20H30O2/c1-12(2)14-10-18(22)20(5)11-16-13(3)6-7-17(21)19(16,4)9-8-15(14)20/h6,14-17,21H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20-/m1/s1 |
| Smiles | CC1=CC[C@@H]([C@@]2([C@@H]1C[C@@]3([C@@H](CC2)[C@H](CC3=O)C(=C)C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients