(8S,9R)-9-ethoxy-8-propan-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one
PubChem CID: 163038777
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,9R)-9-ethoxy-8-propan-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKKRVCMWZAUCPQ-GOEBONIOSA-N |
| Fcsp3 | 0.4375 |
| Logs | -5.051 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.174 |
| Compound Name | (8S,9R)-9-ethoxy-8-propan-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6010592000000003 |
| Inchi | InChI=1S/C16H18O4/c1-4-18-16-13-11(19-14(16)9(2)3)7-5-10-6-8-12(17)20-15(10)13/h5-9,14,16H,4H2,1-3H3/t14-,16+/m0/s1 |
| Smiles | CCO[C@H]1[C@@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients