(1S,1'R,5S,6S,7R,9S,10R)-7-hydroxy-2',2',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde
PubChem CID: 101586924
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,1'R,5S,6S,7R,9S,10R)-7-hydroxy-2',2',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLDPXPARISOLCS-HCOUVRTJSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.864 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.747 |
| Compound Name | (1S,1'R,5S,6S,7R,9S,10R)-7-hydroxy-2',2',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.408521800000001 |
| Inchi | InChI=1S/C20H28O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,11-15,22H,4-8,10H2,1-3H3/t11-,12-,13-,14-,15+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@H]([C@H]3[C@]4(CCCC([C@H]4C=O)(C)C)COC(=O)[C@]3(C2)C1=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Setschwanensis (Plant) Rel Props:Source_db:cmaup_ingredients