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Catalpalactone

PubChem CID: 3014018

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Compound Synonyms Catalpalactone, 1585-68-8, 3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one, UNII-P61GH0V29Z, P61GH0V29Z, CHEBI:80804, CATALPALACTONE, (+/-)-, 1(3H)-Isobenzofuranone, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-, 3-(5,6-Dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-1(3H)-isobenzofuranone, 3-(6,6-Dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)isobenzofuran-1(3H)-one, 1-PHTHALANACETIC ACID, .ALPHA.-(3-HYDROXY-3-METHYLBUTYLIDENE)-3-OXO-, .DELTA.-LACTONE, 1-Phthalanacetic acid, alpha-(3-hydroxy-3-methylbutylidene)-3-oxo-, delta-lactone, Phthalide, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-, starbld0005844, CHEMBL471809, DTXSID10928201, BAA58568, HY-N3548, AKOS032948471, FS-10437, CS-0023815, C16929, Q27149847, 1-PHTHALANACETIC ACID, ALPHA-(3-HYDROXY-3-METHYLBUTYLIDENE)-3-OXO-, DELTA-LACTONE, 3-(6,6-Dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)-2-benzofuran-1(3H)-one, 1-Phthalanacetic acid, -(3-hydroxy-3-methylbutylidene)-3-oxo-, -lactone, Phthalide, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-, 133591-03-4
Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 449.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one
Prediction Hob 1.0
Xlogp 2.4
Molecular Formula C15H14O4
Prediction Swissadme 1.0
Inchi Key GFYSRANGENPXDF-UHFFFAOYSA-N
Fcsp3 0.3333333333333333
Logs -3.325
Rotatable Bond Count 1.0
Logd 2.186
Compound Name Catalpalactone
Prediction Hob Swissadme 1.0
Exact Mass 258.089
Formal Charge 0.0
Monoisotopic Mass 258.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 258.269
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.139876810526316
Inchi InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3
Smiles CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C
Nring 3.0
Defined Bond Stereocenter Count 0.0