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Grandilobatin B

PubChem CID: 24899405

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Compound Synonyms GRANDILOBATIN B, (1S,2E,6S,10E,14S)-3-(2-hydroxypropan-2-yl)-6,10,14-trimethyl-15-oxabicyclo(12.1.0)pentadeca-2,10-dien-8-one, (1S,2E,6S,10E,14S)-3-(2-hydroxypropan-2-yl)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-2,10-dien-8-one, (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo(12.1.0)pentadeca-4,12-dien-7-one, (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one, CHEMBL483696, 1033611-43-6
Topological Polar Surface Area 49.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 515.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1S,4E,9S,12E,14S)-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,12-dien-7-one
Prediction Hob 1.0
Xlogp 2.5
Molecular Formula C20H32O3
Prediction Swissadme 1.0
Inchi Key IRGVGKNVASOSJW-FCECOGMUSA-N
Fcsp3 0.75
Logs -3.268
Rotatable Bond Count 1.0
Logd 2.912
Compound Name Grandilobatin B
Prediction Hob Swissadme 1.0
Exact Mass 320.235
Formal Charge 0.0
Monoisotopic Mass 320.235
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 320.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 2.0
Esol -3.3107326000000006
Inchi InChI=1S/C20H32O3/c1-14-7-6-10-20(5)18(23-20)13-16(19(3,4)22)9-8-15(2)12-17(21)11-14/h7,13,15,18,22H,6,8-12H2,1-5H3/b14-7+,16-13+/t15-,18-,20-/m0/s1
Smiles C[C@H]1CC/C(=C\[C@H]2[C@@](O2)(CC/C=C(/CC(=O)C1)\C)C)/C(C)(C)O
Nring 2.0
Defined Bond Stereocenter Count 2.0