4-[[(2R)-2,3-dihydroxy-3-methylbutoxy]methyl]furo[3,2-g]chromen-7-one
PubChem CID: 162818350
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| Topological Polar Surface Area | 89.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[[(2R)-2,3-dihydroxy-3-methylbutoxy]methyl]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTFCRACBEKVHDG-OAHLLOKOSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.201 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.559 |
| Compound Name | 4-[[(2R)-2,3-dihydroxy-3-methylbutoxy]methyl]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6435758695652174 |
| Inchi | InChI=1S/C17H18O6/c1-17(2,20)15(18)9-21-8-12-10-3-4-16(19)23-14(10)7-13-11(12)5-6-22-13/h3-7,15,18,20H,8-9H2,1-2H3/t15-/m1/s1 |
| Smiles | CC(C)([C@@H](COCC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients