7H-Furo[3,2-g][1]benzopyran-7-one, 2-(1-hydroxy-1-methylethyl)-
PubChem CID: 71357556
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| Compound Synonyms | 28664-60-0, 7H-Furo[3,2-g][1]benzopyran-7-one, 2-(1-hydroxy-1-methylethyl)-, 2-(2-Hydroxypropan-2-yl)-7H-furo[3,2-g][1]benzopyran-7-one, DTXSID20781622, 2-(2-HYDROXYPROPAN-2-YL)FURO[3,2-G]CHROMEN-7-ONE, DBA66460 |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C14H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QITAPBJXOHCHQR-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.216 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.324 |
| Compound Name | 7H-Furo[3,2-g][1]benzopyran-7-one, 2-(1-hydroxy-1-methylethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.049569644444444 |
| Inchi | InChI=1S/C14H12O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-7,16H,1-2H3 |
| Smiles | CC(C)(C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daiswa Dunniana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Oxyodon (Plant) Rel Props:Source_db:cmaup_ingredients