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Lobatrienolide

PubChem CID: 11012596

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Compound Synonyms Lobatrienolide, (2R)-5-((1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one, (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one, CHEMBL470132
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 543.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one
Prediction Hob 1.0
Xlogp 5.1
Molecular Formula C20H30O3
Prediction Swissadme 0.0
Inchi Key ITQMHGITORVJJF-MCNSXXNHSA-N
Fcsp3 0.65
Logs -3.992
Rotatable Bond Count 4.0
Logd 3.696
Compound Name Lobatrienolide
Prediction Hob Swissadme 0.0
Exact Mass 318.219
Formal Charge 0.0
Monoisotopic Mass 318.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 318.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.7697334
Inchi InChI=1S/C20H30O3/c1-7-20(6)11-10-14(12-16(20)13(2)3)15-8-9-17(19(4,5)22)23-18(15)21/h7-8,14,16-17,22H,1-2,9-12H2,3-6H3/t14-,16+,17+,20-/m0/s1
Smiles CC(=C)[C@H]1C[C@H](CC[C@]1(C)C=C)C2=CC[C@@H](OC2=O)C(C)(C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0