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Benzocamphorin B

PubChem CID: 53322607

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Compound Synonyms Benzocamphorin B, CHEMBL1644787, 4,5-dimethoxy-6-methyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole, SCHEMBL15499633, CHEBI:199281, BDBM50334067
Topological Polar Surface Area 36.9
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 405.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P29477
Iupac Name 4,5-dimethoxy-6-methyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole
Prediction Hob 1.0
Xlogp 3.8
Molecular Formula C15H16O4
Prediction Swissadme 1.0
Inchi Key OJOWAFWCUHHNHF-UHFFFAOYSA-N
Fcsp3 0.3333333333333333
Logs -4.257
Rotatable Bond Count 4.0
Logd 3.718
Compound Name Benzocamphorin B
Prediction Hob Swissadme 1.0
Exact Mass 260.105
Formal Charge 0.0
Monoisotopic Mass 260.105
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 260.279
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.974676010526315
Inchi InChI=1S/C15H16O4/c1-9(2)6-7-11-10(3)12(16-4)14(17-5)15-13(11)18-8-19-15/h1,8H2,2-5H3
Smiles CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=C)C
Nring 2.0
Defined Bond Stereocenter Count 0.0