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4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol

PubChem CID: 57404419

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Compound Synonyms CHEMBL2011538, BDBM50379792
Topological Polar Surface Area 75.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 531.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id Q03181, Q07869, P37231
Iupac Name 4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
Prediction Hob 1.0
Target Id NPT106, NPT99
Xlogp 2.5
Molecular Formula C21H22O7
Prediction Swissadme 1.0
Inchi Key WQXZSCSXVJCPOG-MFRYECHYSA-N
Fcsp3 0.4285714285714285
Logs -4.734
Rotatable Bond Count 4.0
Logd 3.009
Compound Name 4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
Prediction Hob Swissadme 1.0
Exact Mass 386.137
Formal Charge 0.0
Monoisotopic Mass 386.137
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 386.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.832322857142859
Inchi InChI=1S/C21H22O7/c1-23-17-6-12(7-18(24-2)19(17)22)21-14-9-25-20(13(14)8-26-21)11-3-4-15-16(5-11)28-10-27-15/h3-7,13-14,20-22H,8-10H2,1-2H3/t13-,14-,20-,21+/m0/s1
Smiles COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
Nring 5.0
Defined Bond Stereocenter Count 0.0