4-[(3S)-3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]furo[3,2-g]chromen-7-one
PubChem CID: 162993225
Connections displayed (default: 10).
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| Topological Polar Surface Area | 75.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(3S)-3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNIZVGJYFGDOPC-LBPRGKRZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.695 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.065 |
| Compound Name | 4-[(3S)-3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3913832962962975 |
| Inchi | InChI=1S/C21H20O6/c1-12(15-11-18(22)21(2,3)27-15)6-8-25-20-13-4-5-19(23)26-17(13)10-16-14(20)7-9-24-16/h4-5,7,9-12H,6,8H2,1-3H3/t12-/m0/s1 |
| Smiles | C[C@@H](CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C4=CC(=O)C(O4)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daiswa Dunniana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Echium Italicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Oxyodon (Plant) Rel Props:Source_db:cmaup_ingredients