(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol

C241H367N19O23 — CID 157272331

IUPAC(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol
SMILESC.C.C.CC(C)(C)C#CC1(O)CCC1.CC(C)(C)C#CC1(O)CCCC1.CC(C)(C)C#CC1(O)CCOCC1.CC(C)(C)C#CC1(O)COC1.CC(C)(C)C#CCCCO.CC(C)(C)C#CCCOc1ccc2cccnc2c1.CC(C)(C)C#CCCOc1ccc2ncccc2c1.CC(C)(C)C#CCCOc1cccc2ncccc12.CC(C)(C)C#CCN1CCCC1.CC(C)(C)C#CCN1CCOCC1.CC(C)(C)C#C[C@@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.CC(C)(C)C#C[C@@]1(O)CO[C@@H]2[C@@H](OC(=O)c3ccccc3)CO[C@@H]21.CC(C)(C)C#Cc1ccc2c(c1)CNCC2.CC(C)(C)CCC(=O)Cc1ccc2cccnc2c1.CC(C)(C)CCC(C)(C)O.CC(C)(C)CCC(N)=O.CC(C)(C)CN1CCN(c2ccncc2)CC1.Cc1nc2n(n1)CCN(CC(C)(C)C)C2.Cc1nnc2n1CCN(CC(C)(C)C)C2
InChIInChI=1S/C19H22O5.C17H19NO.C17H21NO.2C17H19NO.C15H19N.C14H23N3.C12H18O4.2C11H20N4.C11H19NO.C11H19N.C11H18O2.C11H18O.C10H16O.C9H14O2.C9H20O.C9H16O.C7H15NO.3CH4/c1-18(2,3)9-10-19(21)12-23-15-14(11-22-16(15)19)24-17(20)13-7-5-4-6-8-13;1-17(2,3)11-4-5-13-19-16-10-6-9-15-14(16)8-7-12-18-15;1-17(2,3)9-8-15(19)11-13-6-7-14-5-4-10-18-16(14)12-13;1-17(2,3)10-4-5-12-19-15-8-9-16-14(13-15)7-6-11-18-16;1-17(2,3)10-4-5-12-19-15-9-8-14-7-6-11-18-16(14)13-15;1-15(2,3)8-6-12-4-5-13-7-9-16-11-14(13)10-12;1-14(2,3)12-16-8-10-17(11-9-16)13-4-6-15-7-5-13;1-11(2,3)4-5-12(14)7-16-9-8(13)6-15-10(9)12;1-9-12-13-10-7-14(5-6-15(9)10)8-11(2,3)4;1-9-12-10-7-14(8-11(2,3)4)5-6-15(10)13-9;1-11(2,3)5-4-6-12-7-9-13-10-8-12;1-11(2,3)7-6-10-12-8-4-5-9-12;1-10(2,3)4-5-11(12)6-8-13-9-7-11;1-10(2,3)8-9-11(12)6-4-5-7-11;1-9(2,3)7-8-10(11)5-4-6-10;1-8(2,3)4-5-9(10)6-11-7-9;1-8(2,3)6-7-9(4,5)10;1-9(2,3)7-5-4-6-8-10;1-7(2,3)5-4-6(8)9;;;/h4-8,14-16,21H,11-12H2,1-3H3;6-10,12H,5,13H2,1-3H3;4-7,10,12H,8-9,11H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;4-5,10,16H,7,9,11H2,1-3H3;4-7H,8-12H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;2*5-8H2,1-4H3;6-10H2,1-3H3;4-5,8-10H2,1-3H3;12H,6-9H2,1-3H3;12H,4-7H2,1-3H3;11H,4-6H2,1-3H3;10H,6-7H2,1-3H3;10H,6-7H2,1-5H3;10H,4,6,8H2,1-3H3;4-5H2,1-3H3,(H2,8,9);3*1H4/t14-,15+,16-,19+;;;;;;;8-,9+,10-,12+;;;;;;;;;;;;;;/m0......0............../s1
InChIKeyAYRLSAGAKDGLMY-IVMZPONCSA-N
MW3898.70 g/mol
LogP43.69
Rot. Bonds27

About (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol

(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol (PubChem CID 157272331) has the molecular formula C241H367N19O23 and a molecular weight of 3898.70 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol
PubChem CID157272331
Molecular FormulaC241H367N19O23
Molecular Weight3898.70 g/mol
Exact Mass3895.81
IUPAC Name(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol
SMILESC.C.C.CC(C)(C)C#CC1(O)CCC1.CC(C)(C)C#CC1(O)CCCC1.CC(C)(C)C#CC1(O)CCOCC1.CC(C)(C)C#CC1(O)COC1.CC(C)(C)C#CCCCO.CC(C)(C)C#CCCOc1ccc2cccnc2c1.CC(C)(C)C#CCCOc1ccc2ncccc2c1.CC(C)(C)C#CCCOc1cccc2ncccc12.CC(C)(C)C#CCN1CCCC1.CC(C)(C)C#CCN1CCOCC1.CC(C)(C)C#C[C@@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.CC(C)(C)C#C[C@@]1(O)CO[C@@H]2[C@@H](OC(=O)c3ccccc3)CO[C@@H]21.CC(C)(C)C#Cc1ccc2c(c1)CNCC2.CC(C)(C)CCC(=O)Cc1ccc2cccnc2c1.CC(C)(C)CCC(C)(C)O.CC(C)(C)CCC(N)=O.CC(C)(C)CN1CCN(c2ccncc2)CC1.Cc1nc2n(n1)CCN(CC(C)(C)C)C2.Cc1nnc2n1CCN(CC(C)(C)C)C2
InChIInChI=1S/C19H22O5.C17H19NO.C17H21NO.2C17H19NO.C15H19N.C14H23N3.C12H18O4.2C11H20N4.C11H19NO.C11H19N.C11H18O2.C11H18O.C10H16O.C9H14O2.C9H20O.C9H16O.C7H15NO.3CH4/c1-18(2,3)9-10-19(21)12-23-15-14(11-22-16(15)19)24-17(20)13-7-5-4-6-8-13;1-17(2,3)11-4-5-13-19-16-10-6-9-15-14(16)8-7-12-18-15;1-17(2,3)9-8-15(19)11-13-6-7-14-5-4-10-18-16(14)12-13;1-17(2,3)10-4-5-12-19-15-8-9-16-14(13-15)7-6-11-18-16;1-17(2,3)10-4-5-12-19-15-9-8-14-7-6-11-18-16(14)13-15;1-15(2,3)8-6-12-4-5-13-7-9-16-11-14(13)10-12;1-14(2,3)12-16-8-10-17(11-9-16)13-4-6-15-7-5-13;1-11(2,3)4-5-12(14)7-16-9-8(13)6-15-10(9)12;1-9-12-13-10-7-14(5-6-15(9)10)8-11(2,3)4;1-9-12-10-7-14(8-11(2,3)4)5-6-15(10)13-9;1-11(2,3)5-4-6-12-7-9-13-10-8-12;1-11(2,3)7-6-10-12-8-4-5-9-12;1-10(2,3)4-5-11(12)6-8-13-9-7-11;1-10(2,3)8-9-11(12)6-4-5-7-11;1-9(2,3)7-8-10(11)5-4-6-10;1-8(2,3)4-5-9(10)6-11-7-9;1-8(2,3)6-7-9(4,5)10;1-9(2,3)7-5-4-6-8-10;1-7(2,3)5-4-6(8)9;;;/h4-8,14-16,21H,11-12H2,1-3H3;6-10,12H,5,13H2,1-3H3;4-7,10,12H,8-9,11H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;4-5,10,16H,7,9,11H2,1-3H3;4-7H,8-12H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;2*5-8H2,1-4H3;6-10H2,1-3H3;4-5,8-10H2,1-3H3;12H,6-9H2,1-3H3;12H,4-7H2,1-3H3;11H,4-6H2,1-3H3;10H,6-7H2,1-3H3;10H,6-7H2,1-5H3;10H,4,6,8H2,1-3H3;4-5H2,1-3H3,(H2,8,9);3*1H4/t14-,15+,16-,19+;;;;;;;8-,9+,10-,12+;;;;;;;;;;;;;;/m0......0............../s1
InChIKeyAYRLSAGAKDGLMY-IVMZPONCSA-N
XLogP43.69
TPSA518.17 Ų
H-Bond Donors11
H-Bond Acceptors41
Rotatable Bonds27
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003898.70
LogP ≤ 543.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1041

Analyze (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol?
The IUPAC name of (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol (CID 157272331) is (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol.
What is the SMILES notation for (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol?
The canonical SMILES for (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol is C.C.C.CC(C)(C)C#CC1(O)CCC1.CC(C)(C)C#CC1(O)CCCC1.CC(C)(C)C#CC1(O)CCOCC1.CC(C)(C)C#CC1(O)COC1.CC(C)(C)C#CCCCO.CC(C)(C)C#CCCOc1ccc2cccnc2c1.CC(C)(C)C#CCCOc1ccc2ncccc2c1.CC(C)(C)C#CCCOc1cccc2ncccc12.CC(C)(C)C#CCN1CCCC1.CC(C)(C)C#CCN1CCOCC1.CC(C)(C)C#C[C@@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.CC(C)(C)C#C[C@@]1(O)CO[C@@H]2[C@@H](OC(=O)c3ccccc3)CO[C@@H]21.CC(C)(C)C#Cc1ccc2c(c1)CNCC2.CC(C)(C)CCC(=O)Cc1ccc2cccnc2c1.CC(C)(C)CCC(C)(C)O.CC(C)(C)CCC(N)=O.CC(C)(C)CN1CCN(c2ccncc2)CC1.Cc1nc2n(n1)CCN(CC(C)(C)C)C2.Cc1nnc2n1CCN(CC(C)(C)C)C2.
What is the InChIKey of (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol?
The InChIKey is AYRLSAGAKDGLMY-IVMZPONCSA-N. The full InChI is InChI=1S/C19H22O5.C17H19NO.C17H21NO.2C17H19NO.C15H19N.C14H23N3.C12H18O4.2C11H20N4.C11H19NO.C11H19N.C11H18O2.C11H18O.C10H16O.C9H14O2.C9H20O.C9H16O.C7H15NO.3CH4/c1-18(2,3)9-10-19(21)12-23-15-14(11-22-16(15)19)24-17(20)13-7-5-4-6-8-13;1-17(2,3)11-4-5-13-19-16-10-6-9-15-14(16)8-7-12-18-15;1-17(2,3)9-8-15(19)11-13-6-7-14-5-4-10-18-16(14)12-13;1-17(2,3)10-4-5-12-19-15-8-9-16-14(13-15)7-6-11-18-16;1-17(2,3)10-4-5-12-19-15-9-8-14-7-6-11-18-16(14)13-15;1-15(2,3)8-6-12-4-5-13-7-9-16-11-14(13)10-12;1-14(2,3)12-16-8-10-17(11-9-16)13-4-6-15-7-5-13;1-11(2,3)4-5-12(14)7-16-9-8(13)6-15-10(9)12;1-9-12-13-10-7-14(5-6-15(9)10)8-11(2,3)4;1-9-12-10-7-14(8-11(2,3)4)5-6-15(10)13-9;1-11(2,3)5-4-6-12-7-9-13-10-8-12;1-11(2,3)7-6-10-12-8-4-5-9-12;1-10(2,3)4-5-11(12)6-8-13-9-7-11;1-10(2,3)8-9-11(12)6-4-5-7-11;1-9(2,3)7-8-10(11)5-4-6-10;1-8(2,3)4-5-9(10)6-11-7-9;1-8(2,3)6-7-9(4,5)10;1-9(2,3)7-5-4-6-8-10;1-7(2,3)5-4-6(8)9;;;/h4-8,14-16,21H,11-12H2,1-3H3;6-10,12H,5,13H2,1-3H3;4-7,10,12H,8-9,11H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;4-5,10,16H,7,9,11H2,1-3H3;4-7H,8-12H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;2*5-8H2,1-4H3;6-10H2,1-3H3;4-5,8-10H2,1-3H3;12H,6-9H2,1-3H3;12H,4-7H2,1-3H3;11H,4-6H2,1-3H3;10H,6-7H2,1-3H3;10H,6-7H2,1-5H3;10H,4,6,8H2,1-3H3;4-5H2,1-3H3,(H2,8,9);3*1H4/t14-,15+,16-,19+;;;;;;;8-,9+,10-,12+;;;;;;;;;;;;;;/m0......0............../s1.
What are the key properties of (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol?
(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol has a molecular weight of 3898.70 g/mol, XLogP of 43.69, 27 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aS)-6-(3,3-dimethylbut-1-ynyl)-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate;1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;1-(3,3-dimethylbut-1-ynyl)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;7-(3,3-dimethylbut-1-ynyl)-1,2,3,4-tetrahydroisoquinoline;6,6-dimethylhept-4-yn-1-ol;5-(5,5-dimethylhex-3-ynoxy)quinoline;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;4,4-dimethylpentanamide;4-(4,4-dimethylpent-2-ynyl)morpholine;1-(4,4-dimethylpent-2-ynyl)pyrrolidine;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-(2,2-dimethylpropyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-(2,2-dimethylpropyl)-4-pyridin-4-ylpiperazine;5,5-dimethyl-1-quinolin-7-ylhexan-2-one;methane;2,5,5-trimethylhexan-2-ol is sourced from PubChem (CID 157272331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).