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7-O-Methylcryptochinone B

PubChem CID: 46939686

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Compound Synonyms 7-O-METHYLCRYPTOCHINONE B, (3aS,4S,7S,9bS)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo(3,2-f)chromene-2,9-dione, (3aS,4S,7S,9bS)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione, CHEMBL1223743
Topological Polar Surface Area 61.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 546.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id Q96RI1
Iupac Name (3aS,4S,7S,9bS)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
Prediction Hob 1.0
Xlogp 1.2
Molecular Formula C18H18O5
Prediction Swissadme 1.0
Inchi Key CEQRNWQUBHZVDF-QCRGFSPQSA-N
Fcsp3 0.4444444444444444
Logs -3.212
Rotatable Bond Count 2.0
Logd 1.766
Compound Name 7-O-Methylcryptochinone B
Prediction Hob Swissadme 1.0
Exact Mass 314.115
Formal Charge 0.0
Monoisotopic Mass 314.115
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 314.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.587032878260869
Inchi InChI=1S/C18H18O5/c1-21-15-9-14-17(11-7-16(20)23-18(11)15)12(19)8-13(22-14)10-5-3-2-4-6-10/h2-6,11,13,15,18H,7-9H2,1H3/t11-,13-,15-,18-/m0/s1
Smiles CO[C@H]1CC2=C([C@H]3[C@@H]1OC(=O)C3)C(=O)C[C@H](O2)C4=CC=CC=C4
Nring 4.0
Defined Bond Stereocenter Count 0.0