(S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano(3,2-g)chromen-7-yl 3-methyl-2-butenoate
PubChem CID: 611537
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| Compound Synonyms | SCHEMBL3904733, CUKSFECWKQBVED-UHFFFAOYSA-N, 2,2-dimethyl-8-oxo-3H,4H-pyrano[3,2-g]chromen-3-yl 3-methylbut-2-enoate, (S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano(3,2-g)chromen-7-yl 3-methyl-2-butenoate, 8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl 3-methyl-2-butenoate-, (S)- |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 3.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranocoumarins |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUKSFECWKQBVED-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,2-Dimethyl-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl 3-methylbut-2-enoic acid |
| Compound Name | (S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano(3,2-g)chromen-7-yl 3-methyl-2-butenoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.3973901333333343 |
| Inchi | InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3 |
| Smiles | CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Linear pyranocoumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients