9-Hydroxy-3,3,10-trimethylspiro[2,7,13-trioxapentacyclo[8.4.0.01,5.04,8.012,14]tetradecane-11,2'-oxirane]-6-one
PubChem CID: 5319591
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-3,3,10-trimethylspiro[2,7,13-trioxapentacyclo[8.4.0.01,5.04,8.012,14]tetradecane-11,2'-oxirane]-6-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C15H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWWUNIYXXSCMRF-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.128 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.303 |
| Compound Name | 9-Hydroxy-3,3,10-trimethylspiro[2,7,13-trioxapentacyclo[8.4.0.01,5.04,8.012,14]tetradecane-11,2'-oxirane]-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1354786 |
| Inchi | InChI=1S/C15H18O6/c1-12(2)5-6-11(17)19-7(5)8(16)13(3)14(4-18-14)9-10(20-9)15(6,13)21-12/h5-10,16H,4H2,1-3H3 |
| Smiles | CC1(C2C3C(C4(C5(CO5)C6C(C4(C2C(=O)O3)O1)O6)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Sinica (Plant) Rel Props:Source_db:cmaup_ingredients