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(3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate

PubChem CID: 24796588

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Compound Synonyms CHEMBL529220, CHEBI:66698, (3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate, (3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl acetate, (3R,4R)-(-)-6-methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl acetate, (3R,4R)-(-)-6-methoxy-3,4-dihydro-4-acetoxy-5-n-pentyl-1H-2-benzopyran-1-one, DTXSID901144747, BDBM50271143, 1010101-24-2, Q27135319, [(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydroisochromen-4-yl] acetate, (3R,4R)-4-(Acetyloxy)-3,4-dihydro-6-methoxy-3-pentyl-1H-2-benzopyran-1-one
Topological Polar Surface Area 61.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 395.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P04798, P10632, P08684
Iupac Name [(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydroisochromen-4-yl] acetate
Prediction Hob 1.0
Target Id NPT1603
Xlogp 3.6
Molecular Formula C17H22O5
Prediction Swissadme 1.0
Inchi Key XFZDFYYRUDDKBS-HZPDHXFCSA-N
Fcsp3 0.5294117647058824
Logs -4.277
Rotatable Bond Count 7.0
Logd 2.785
Compound Name (3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate
Prediction Hob Swissadme 1.0
Exact Mass 306.147
Formal Charge 0.0
Monoisotopic Mass 306.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 306.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.772437781818182
Inchi InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1
Smiles CCCCC[C@@H]1[C@@H](C2=C(C=CC(=C2)OC)C(=O)O1)OC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

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  • 34. Outgoing r'ship FOUND_IN to/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Xyris Semifuscata (Plant) Rel Props:Reference:
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