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4'-Hydroxy-7-methoxyflavan

PubChem CID: 185609

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Compound Synonyms 4'-Hydroxy-7-methoxyflavan, 27348-54-5, 4-[(2s)-7-methoxy-3,4-dihydro-2h-chromen-2-yl]phenol, (2s)-4'-hydroxy-7-methoxyflavan, 4'Flavanol, 7-methoxy-, (S)-(-)-, CHEMBL1080979, DTXSID20950058, HY-N10789, LMPK12020234, AKOS040735158, FS-7828, (S)-4-(7-methoxychroman-2-yl)phenol, DA-49720, CS-0636072, 4-(7-Methoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol
Topological Polar Surface Area 38.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 286.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a.
Iupac Name 4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenol
Prediction Hob 1.0
Xlogp 3.4
Molecular Formula C16H16O3
Prediction Swissadme 0.0
Inchi Key HQIYVJDLRVEGDX-HNNXBMFYSA-N
Fcsp3 0.25
Logs -4.218
Rotatable Bond Count 2.0
Logd 3.341
Compound Name 4'-Hydroxy-7-methoxyflavan
Prediction Hob Swissadme 0.0
Exact Mass 256.11
Formal Charge 0.0
Monoisotopic Mass 256.11
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 256.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.9253346210526314
Inchi InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
Smiles COC1=CC2=C(CC[C@H](O2)C3=CC=C(C=C3)O)C=C1
Nring 3.0
Defined Bond Stereocenter Count 0.0