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Lobatriene

PubChem CID: 639731

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Compound Synonyms Lobatriene, 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol, 2-((2R)-5-((1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-3,6-dihydro-2H-pyran-2-yl)propan-2-ol, CHEMBL502083, SCHEMBL20212372
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 474.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol
Prediction Hob 1.0
Xlogp 4.7
Molecular Formula C20H32O2
Prediction Swissadme 1.0
Inchi Key DAVHDEXYPFPIDG-MMTROXRISA-N
Fcsp3 0.7
Logs -4.282
Rotatable Bond Count 4.0
Logd 4.069
Compound Name Lobatriene
Prediction Hob Swissadme 1.0
Exact Mass 304.24
Formal Charge 0.0
Monoisotopic Mass 304.24
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 304.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.4499388
Inchi InChI=1S/C20H32O2/c1-7-20(6)11-10-15(12-17(20)14(2)3)16-8-9-18(22-13-16)19(4,5)21/h7-8,15,17-18,21H,1-2,9-13H2,3-6H3/t15-,17+,18+,20-/m0/s1
Smiles CC(=C)[C@H]1C[C@H](CC[C@]1(C)C=C)C2=CC[C@@H](OC2)C(C)(C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0