2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 2-methylpropanoate
PubChem CID: 101937463
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4289320, BDBM50466390 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | JBQHVGSHZLWWDC-AWEZNQCLSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 2-methylpropanoate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.0183277304347826 |
| Inchi | InChI=1S/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m0/s1 |
| Smiles | CC(C)C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 |
| Target Id | NPT668 |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H20O5 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients