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4-[(1R,3aS,4S,6aS)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol

PubChem CID: 44144290

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Compound Synonyms 54983-95-8, MLS002473317, CHEMBL2136585, DTXSID601114745, HMS2202D06, NCGC00247572-01, 4-[(1R,3aS,4S,6aS)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol, SMR001397397, 4-[(1R,3aalpha,6aalpha)-4beta-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol
Topological Polar Surface Area 66.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 501.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id O75496, P43220, P63092, Q13148, Q03431
Iupac Name 4-[(3S,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
Prediction Hob 1.0
Xlogp 2.5
Molecular Formula C20H20O6
Prediction Swissadme 1.0
Inchi Key VBIRCRCPHNUJAS-VPCNSNALSA-N
Fcsp3 0.4
Logs -4.34
Rotatable Bond Count 3.0
Logd 3.269
Compound Name 4-[(1R,3aS,4S,6aS)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol
Prediction Hob Swissadme 1.0
Exact Mass 356.126
Formal Charge 0.0
Monoisotopic Mass 356.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 356.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.7554572615384623
Inchi InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20-/m1/s1
Smiles COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O
Nring 5.0
Defined Bond Stereocenter Count 0.0