4-[(2R)-3-ethoxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
PubChem CID: 163034058
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| Topological Polar Surface Area | 78.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2R)-3-ethoxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLWGVHRTRUFQCH-OAHLLOKOSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -6.307 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.28 |
| Compound Name | 4-[(2R)-3-ethoxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4157157333333337 |
| Inchi | InChI=1S/C18H20O6/c1-4-23-18(2,3)15(19)10-22-17-11-5-6-16(20)24-14(11)9-13-12(17)7-8-21-13/h5-9,15,19H,4,10H2,1-3H3/t15-/m1/s1 |
| Smiles | CCOC(C)(C)[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients