7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2,3-dihydro-2-propenyl)-2-(1-hydroxy-1-methylethyl)-, (+-)-
PubChem CID: 446619
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| Compound Synonyms | 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2,3-dihydro-2-propenyl)-2-(1-hydroxy-1-methylethyl)-, (+-)- |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KSNPKTGFQPLZJN-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -5.339 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.059 |
| Compound Name | 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2,3-dihydro-2-propenyl)-2-(1-hydroxy-1-methylethyl)-, (+-)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.792423869565218 |
| Inchi | InChI=1S/C19H20O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-10,21H,1H2,2-5H3 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(=C3)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients