(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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol

C208H324ClN9O22Si — CID 158083290

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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol
SMILESC#CC(C)(C)C.CC(C)(C)/C=C(\Cl)C(C)(C)O.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#CCCOc1ccc2cccnc2c1.CC(C)(C)C#CCCOc1ccc2ncccc2c1.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#C[Si](C)(C)C.CC(C)(C)C#Cc1ccc2c(c1)CNCC2.CC(C)(C)CCC(C)(C)C.COC(=O)C(C)(C)C#CC(C)(C)C.COC(C)(C)C#CC(C)(C)C.Cc1nc2n(n1)CCN(CC(C)(C)C)C2.[2H]C([2H])([2H])C(C)(O)C#CC(C)(C)C
InChIInChI=1S/C19H22O5.2C17H19NO.C15H19N.C12H18O4.C11H20N4.C11H19NO.C11H19N.2C11H18O2.C11H18O.C10H18O.C10H22.C9H17ClO.C9H14O2.C9H16O.C9H18Si.C6H10/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)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;1-11(2,3)4-5-12(14)7-16-9-8(13)6-15-10(9)12;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)7-8-11(4,5)9(12)13-6;1-10(2,3)8-9-11(12)6-4-5-7-11;1-9(2,3)7-8-10(4,5)11-6;1-9(2,3)7-8-10(4,5)6;1-8(2,3)6-7(10)9(4,5)11;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)7-8-10(4,5)6;1-5-6(2,3)4/h4-8,14-16,21H,11-12H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;4-5,10,16H,7,9,11H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;5-8H2,1-4H3;6-10H2,1-3H3;4-5,8-10H2,1-3H3;12H,6-9H2,1-3H3;1-6H3;12H,4-7H2,1-3H3;1-6H3;7-8H2,1-6H3;6,11H,1-5H3;10H,6-7H2,1-3H3;10H,1-5H3;1-6H3;1H,2-4H3/b;;;;;;;;;;;;;7-6-;;;;/t14-,15+,16-,19+;;;;8-,9+,10-,12+;;;;;;;;;;;;;/m0...0............./s1/i;;;;;;;;;;;;;;;4D3;;
InChIKeyFNFCXDFTLXIYPU-OBDGWIOHSA-N
MW3369.48 g/mol
LogP40.08
Rot. Bonds16

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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol (PubChem CID 158083290) has the molecular formula C208H324ClN9O22Si and a molecular weight of 3369.48 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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol
PubChem CID158083290
Molecular FormulaC208H324ClN9O22Si
Molecular Weight3369.48 g/mol
Exact Mass3366.42
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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol
SMILESC#CC(C)(C)C.CC(C)(C)/C=C(\Cl)C(C)(C)O.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#CCCOc1ccc2cccnc2c1.CC(C)(C)C#CCCOc1ccc2ncccc2c1.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#C[Si](C)(C)C.CC(C)(C)C#Cc1ccc2c(c1)CNCC2.CC(C)(C)CCC(C)(C)C.COC(=O)C(C)(C)C#CC(C)(C)C.COC(C)(C)C#CC(C)(C)C.Cc1nc2n(n1)CCN(CC(C)(C)C)C2.[2H]C([2H])([2H])C(C)(O)C#CC(C)(C)C
InChIInChI=1S/C19H22O5.2C17H19NO.C15H19N.C12H18O4.C11H20N4.C11H19NO.C11H19N.2C11H18O2.C11H18O.C10H18O.C10H22.C9H17ClO.C9H14O2.C9H16O.C9H18Si.C6H10/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)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;1-11(2,3)4-5-12(14)7-16-9-8(13)6-15-10(9)12;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)7-8-11(4,5)9(12)13-6;1-10(2,3)8-9-11(12)6-4-5-7-11;1-9(2,3)7-8-10(4,5)11-6;1-9(2,3)7-8-10(4,5)6;1-8(2,3)6-7(10)9(4,5)11;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)7-8-10(4,5)6;1-5-6(2,3)4/h4-8,14-16,21H,11-12H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;4-5,10,16H,7,9,11H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;5-8H2,1-4H3;6-10H2,1-3H3;4-5,8-10H2,1-3H3;12H,6-9H2,1-3H3;1-6H3;12H,4-7H2,1-3H3;1-6H3;7-8H2,1-6H3;6,11H,1-5H3;10H,6-7H2,1-3H3;10H,1-5H3;1-6H3;1H,2-4H3/b;;;;;;;;;;;;;7-6-;;;;/t14-,15+,16-,19+;;;;8-,9+,10-,12+;;;;;;;;;;;;;/m0...0............./s1/i;;;;;;;;;;;;;;;4D3;;
InChIKeyFNFCXDFTLXIYPU-OBDGWIOHSA-N
XLogP40.08
TPSA384.98 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003369.48
LogP ≤ 540.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol (CID 158083290) 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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol is C#CC(C)(C)C.CC(C)(C)/C=C(\Cl)C(C)(C)O.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#CCCOc1ccc2cccnc2c1.CC(C)(C)C#CCCOc1ccc2ncccc2c1.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#C[Si](C)(C)C.CC(C)(C)C#Cc1ccc2c(c1)CNCC2.CC(C)(C)CCC(C)(C)C.COC(=O)C(C)(C)C#CC(C)(C)C.COC(C)(C)C#CC(C)(C)C.Cc1nc2n(n1)CCN(CC(C)(C)C)C2.[2H]C([2H])([2H])C(C)(O)C#CC(C)(C)C.
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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol?
The InChIKey is FNFCXDFTLXIYPU-OBDGWIOHSA-N. The full InChI is InChI=1S/C19H22O5.2C17H19NO.C15H19N.C12H18O4.C11H20N4.C11H19NO.C11H19N.2C11H18O2.C11H18O.C10H18O.C10H22.C9H17ClO.C9H14O2.C9H16O.C9H18Si.C6H10/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)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;1-11(2,3)4-5-12(14)7-16-9-8(13)6-15-10(9)12;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)7-8-11(4,5)9(12)13-6;1-10(2,3)8-9-11(12)6-4-5-7-11;1-9(2,3)7-8-10(4,5)11-6;1-9(2,3)7-8-10(4,5)6;1-8(2,3)6-7(10)9(4,5)11;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)7-8-10(4,5)6;1-5-6(2,3)4/h4-8,14-16,21H,11-12H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;4-5,10,16H,7,9,11H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;5-8H2,1-4H3;6-10H2,1-3H3;4-5,8-10H2,1-3H3;12H,6-9H2,1-3H3;1-6H3;12H,4-7H2,1-3H3;1-6H3;7-8H2,1-6H3;6,11H,1-5H3;10H,6-7H2,1-3H3;10H,1-5H3;1-6H3;1H,2-4H3/b;;;;;;;;;;;;;7-6-;;;;/t14-,15+,16-,19+;;;;8-,9+,10-,12+;;;;;;;;;;;;;/m0...0............./s1/i;;;;;;;;;;;;;;;4D3;;.
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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol has a molecular weight of 3369.48 g/mol, XLogP of 40.08, 16 rotatable bonds, 9 hydrogen bond donors, and 31 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;(Z)-3-chloro-2,5,5-trimethylhex-3-en-2-ol;3,3-dimethylbut-1-yne;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;3,3-dimethylbut-1-ynyl(trimethyl)silane;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;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;2-methoxy-2,5,5-trimethylhex-3-yne;methyl 2,2,5,5-tetramethylhex-3-ynoate;2,2,5,5-tetramethylhexane;1,1,1-trideuterio-2,5,5-trimethylhex-3-yn-2-ol is sourced from PubChem (CID 158083290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).