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Kadsurenone

PubChem CID: 122159

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Compound Synonyms kadsurenone, 95851-37-9, (+)-Kadsurenone, Kadsurenone A, DZY9CV5VH7, Kadsurenone, (+)-, CHEBI:6097, CHEMBL296958, (2S,3R,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one, 6(2H)-Benzofuranone, 2-(3,4-dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propen-1-yl)-, (2S,3R,3aS)-, (2S,3R,3aS)-2-(3,4-Dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propen-1-yl)-6(2H)-benzofuranone, (2S,3R,3aS)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one, 6(2H)-Benzofuranone, 2-(3,4-dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propenyl)-, (2S-(2alpha,3beta,3aalpha))-, AC1L3U3M, UNII-DZY9CV5VH7, SureCN1110789, SCHEMBL1110789, DTXSID90914788, BDBM50001747, HY-N10663, PDSP1_000731, PDSP2_000721, CS-0633861, G89025, Q27107065, 5-Allyl-2-(3,4-dimethoxy-phenyl)-3a-methoxy-3-methyl-3,3a-dihydro-2H-benzofuran-6-one, (2S,3R,3aS)-2-(3,4-Dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propenyl)-6(2H)benzofuranone, [2S-(2a,3ss,3aa)]-2-(3,4-Dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propenyl)-6(2H)benzofuranone, , (Kadsurenone)5-Allyl-2-(3,4-dimethoxy-phenyl)-3a-methoxy-3-methyl-3,3a-dihydro-2H-benzofuran-6-one, 2-(3,4-Dimethoxyphenyl)-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one
Topological Polar Surface Area 54.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 622.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id P21556, n.a., P05979, P79208
Iupac Name (2S,3R,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C21H24O5
Prediction Swissadme 1.0
Inchi Key VDYACOATPFOZIO-UBWHGVKJSA-N
Fcsp3 0.3809523809523809
Logs -4.642
Rotatable Bond Count 6.0
Logd 2.78
Compound Name Kadsurenone
Prediction Hob Swissadme 1.0
Exact Mass 356.162
Formal Charge 0.0
Monoisotopic Mass 356.162
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 356.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -3.8153608307692317
Inchi InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21+/m1/s1
Smiles C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0