(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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol

C116H168N6O17 — CID 159097709

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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol
SMILESCC(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#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)CCC(C)(C)O.Cc1nc2n(n1)CCN(CC(C)(C)C)C2
InChIInChI=1S/C19H22O5.2C17H19NO.C12H18O4.C11H20N4.C11H18O2.C11H18O.C9H14O2.C9H20O/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;1-11(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;1-10(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;1-8(2,3)4-5-9(10)6-11-7-9;1-8(2,3)6-7-9(4,5)10/h4-8,14-16,21H,11-12H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;5-8H2,1-4H3;12H,6-9H2,1-3H3;12H,4-7H2,1-3H3;10H,6-7H2,1-3H3;10H,6-7H2,1-5H3/t14-,15+,16-,19+;;;8-,9+,10-,12+;;;;;/m0..0...../s1
InChIKeyKCWMCKAQJQXFBT-HOMUHIFFSA-N
MW1918.64 g/mol
LogP18.57
Rot. Bonds11

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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol (PubChem CID 159097709) has the molecular formula C116H168N6O17 and a molecular weight of 1918.64 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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol
PubChem CID159097709
Molecular FormulaC116H168N6O17
Molecular Weight1918.64 g/mol
Exact Mass1917.25
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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol
SMILESCC(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#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)CCC(C)(C)O.Cc1nc2n(n1)CCN(CC(C)(C)C)C2
InChIInChI=1S/C19H22O5.2C17H19NO.C12H18O4.C11H20N4.C11H18O2.C11H18O.C9H14O2.C9H20O/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;1-11(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;1-10(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;1-8(2,3)4-5-9(10)6-11-7-9;1-8(2,3)6-7-9(4,5)10/h4-8,14-16,21H,11-12H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;5-8H2,1-4H3;12H,6-9H2,1-3H3;12H,4-7H2,1-3H3;10H,6-7H2,1-3H3;10H,6-7H2,1-5H3/t14-,15+,16-,19+;;;8-,9+,10-,12+;;;;;/m0..0...../s1
InChIKeyKCWMCKAQJQXFBT-HOMUHIFFSA-N
XLogP18.57
TPSA301.48 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001918.64
LogP ≤ 518.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;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;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol (CID 159097709) 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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol is 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#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)CCC(C)(C)O.Cc1nc2n(n1)CCN(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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol?
The InChIKey is KCWMCKAQJQXFBT-HOMUHIFFSA-N. The full InChI is InChI=1S/C19H22O5.2C17H19NO.C12H18O4.C11H20N4.C11H18O2.C11H18O.C9H14O2.C9H20O/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;1-11(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;1-10(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;1-8(2,3)4-5-9(10)6-11-7-9;1-8(2,3)6-7-9(4,5)10/h4-8,14-16,21H,11-12H2,1-3H3;2*6-9,11,13H,5,12H2,1-3H3;8-10,13-14H,6-7H2,1-3H3;5-8H2,1-4H3;12H,6-9H2,1-3H3;12H,4-7H2,1-3H3;10H,6-7H2,1-3H3;10H,6-7H2,1-5H3/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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol has a molecular weight of 1918.64 g/mol, XLogP of 18.57, 11 rotatable bonds, 7 hydrogen bond donors, and 23 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)cyclopentan-1-ol;4-(3,3-dimethylbut-1-ynyl)oxan-4-ol;3-(3,3-dimethylbut-1-ynyl)oxetan-3-ol;6-(5,5-dimethylhex-3-ynoxy)quinoline;7-(5,5-dimethylhex-3-ynoxy)quinoline;7-(2,2-dimethylpropyl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;2,5,5-trimethylhexan-2-ol is sourced from PubChem (CID 159097709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).