(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol

C177H300N14O22Si — CID 157195676

IUPAC(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol
SMILESCC(C)(C)C1(O)CCC1.CC(C)(C)C1(O)CCCC1.CC(C)(C)C1(O)CCOCC1.CC(C)(C)C1(O)COC1.CC(C)(C)CCOc1ccc2cccnc2c1.CC(C)(C)CCOc1ccc2ncccc2c1.CC(C)(C)CCOc1cccc2ncccc12.CC(C)(C)CN1CCCC1.CC(C)(C)CN1CCOCC1.CC(C)(C)[Si](C)(C)C.CC(C)(C)c1ccc2c(c1)CNCC2.CC1(C)O[C@@]12CO[C@@H]1[C@@H](O)CO[C@@H]12.CC1(C)O[C@@]12CO[C@@H]1[C@@H](OC(=O)c3ccccc3)CO[C@@H]12.COC(=O)C(C)(C)C(C)(C)C.Cc1nc2n(n1)CCN(C(C)(C)C)C2.Cc1nnc2n1CCN(C(C)(C)C)C2.[2H]C([2H])([2H])C(C)(O)C(C)(C)C
InChIInChI=1S/C16H18O5.3C15H19NO.C13H19N.2C10H18N4.C9H19NO.C9H19N.C9H14O4.2C9H18O2.C9H18O.C8H16O.C7H14O2.C7H16O.C7H18Si/c1-15(2)16(21-15)9-19-12-11(8-18-13(12)16)20-14(17)10-6-4-3-5-7-10;1-15(2,3)9-11-17-14-8-4-7-13-12(14)6-5-10-16-13;1-15(2,3)8-10-17-13-6-7-14-12(11-13)5-4-9-16-14;1-15(2,3)8-10-17-13-7-6-12-5-4-9-16-14(12)11-13;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-8-11-12-9-7-13(10(2,3)4)5-6-14(8)9;1-8-11-9-7-13(10(2,3)4)5-6-14(9)12-8;1-9(2,3)8-10-4-6-11-7-5-10;1-9(2,3)8-10-6-4-5-7-10;1-8(2)9(13-8)4-12-6-5(10)3-11-7(6)9;1-8(2,3)9(10)4-6-11-7-5-9;1-8(2,3)9(4,5)7(10)11-6;1-8(2,3)9(10)6-4-5-7-9;1-7(2,3)8(9)5-4-6-8;1-6(2,3)7(8)4-9-5-7;1-6(2,3)7(4,5)8;1-7(2,3)8(4,5)6/h3-7,11-13H,8-9H2,1-2H3;4-8,10H,9,11H2,1-3H3;2*4-7,9,11H,8,10H2,1-3H3;4-5,8,14H,6-7,9H2,1-3H3;2*5-7H2,1-4H3;4-8H2,1-3H3;4-8H2,1-3H3;5-7,10H,3-4H2,1-2H3;10H,4-7H2,1-3H3;1-6H3;10H,4-7H2,1-3H3;9H,4-6H2,1-3H3;8H,4-5H2,1-3H3;8H,1-5H3;1-6H3/t11-,12+,13-,16+;;;;;;;;;5-,6+,7-,9+;;;;;;;/m0........0......./s1/i;;;;;;;;;;;;;;;4D3;
InChIKeyAQFKSVPTKZLWAW-MPFJBQRDSA-N
MW3007.53 g/mol
LogP35.74
Rot. Bonds15

About (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol

(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol (PubChem CID 157195676) has the molecular formula C177H300N14O22Si and a molecular weight of 3007.53 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol
PubChem CID157195676
Molecular FormulaC177H300N14O22Si
Molecular Weight3007.53 g/mol
Exact Mass3005.27
IUPAC Name(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol
SMILESCC(C)(C)C1(O)CCC1.CC(C)(C)C1(O)CCCC1.CC(C)(C)C1(O)CCOCC1.CC(C)(C)C1(O)COC1.CC(C)(C)CCOc1ccc2cccnc2c1.CC(C)(C)CCOc1ccc2ncccc2c1.CC(C)(C)CCOc1cccc2ncccc12.CC(C)(C)CN1CCCC1.CC(C)(C)CN1CCOCC1.CC(C)(C)[Si](C)(C)C.CC(C)(C)c1ccc2c(c1)CNCC2.CC1(C)O[C@@]12CO[C@@H]1[C@@H](O)CO[C@@H]12.CC1(C)O[C@@]12CO[C@@H]1[C@@H](OC(=O)c3ccccc3)CO[C@@H]12.COC(=O)C(C)(C)C(C)(C)C.Cc1nc2n(n1)CCN(C(C)(C)C)C2.Cc1nnc2n1CCN(C(C)(C)C)C2.[2H]C([2H])([2H])C(C)(O)C(C)(C)C
InChIInChI=1S/C16H18O5.3C15H19NO.C13H19N.2C10H18N4.C9H19NO.C9H19N.C9H14O4.2C9H18O2.C9H18O.C8H16O.C7H14O2.C7H16O.C7H18Si/c1-15(2)16(21-15)9-19-12-11(8-18-13(12)16)20-14(17)10-6-4-3-5-7-10;1-15(2,3)9-11-17-14-8-4-7-13-12(14)6-5-10-16-13;1-15(2,3)8-10-17-13-6-7-14-12(11-13)5-4-9-16-14;1-15(2,3)8-10-17-13-7-6-12-5-4-9-16-14(12)11-13;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-8-11-12-9-7-13(10(2,3)4)5-6-14(8)9;1-8-11-9-7-13(10(2,3)4)5-6-14(9)12-8;1-9(2,3)8-10-4-6-11-7-5-10;1-9(2,3)8-10-6-4-5-7-10;1-8(2)9(13-8)4-12-6-5(10)3-11-7(6)9;1-8(2,3)9(10)4-6-11-7-5-9;1-8(2,3)9(4,5)7(10)11-6;1-8(2,3)9(10)6-4-5-7-9;1-7(2,3)8(9)5-4-6-8;1-6(2,3)7(8)4-9-5-7;1-6(2,3)7(4,5)8;1-7(2,3)8(4,5)6/h3-7,11-13H,8-9H2,1-2H3;4-8,10H,9,11H2,1-3H3;2*4-7,9,11H,8,10H2,1-3H3;4-5,8,14H,6-7,9H2,1-3H3;2*5-7H2,1-4H3;4-8H2,1-3H3;4-8H2,1-3H3;5-7,10H,3-4H2,1-2H3;10H,4-7H2,1-3H3;1-6H3;10H,4-7H2,1-3H3;9H,4-6H2,1-3H3;8H,4-5H2,1-3H3;8H,1-5H3;1-6H3/t11-,12+,13-,16+;;;;;;;;;5-,6+,7-,9+;;;;;;;/m0........0......./s1/i;;;;;;;;;;;;;;;4D3;
InChIKeyAQFKSVPTKZLWAW-MPFJBQRDSA-N
XLogP35.74
TPSA416.42 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds15
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003007.53
LogP ≤ 535.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol?
The IUPAC name of (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol (CID 157195676) is (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol.
What is the SMILES notation for (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol?
The canonical SMILES for (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol is CC(C)(C)C1(O)CCC1.CC(C)(C)C1(O)CCCC1.CC(C)(C)C1(O)CCOCC1.CC(C)(C)C1(O)COC1.CC(C)(C)CCOc1ccc2cccnc2c1.CC(C)(C)CCOc1ccc2ncccc2c1.CC(C)(C)CCOc1cccc2ncccc12.CC(C)(C)CN1CCCC1.CC(C)(C)CN1CCOCC1.CC(C)(C)[Si](C)(C)C.CC(C)(C)c1ccc2c(c1)CNCC2.CC1(C)O[C@@]12CO[C@@H]1[C@@H](O)CO[C@@H]12.CC1(C)O[C@@]12CO[C@@H]1[C@@H](OC(=O)c3ccccc3)CO[C@@H]12.COC(=O)C(C)(C)C(C)(C)C.Cc1nc2n(n1)CCN(C(C)(C)C)C2.Cc1nnc2n1CCN(C(C)(C)C)C2.[2H]C([2H])([2H])C(C)(O)C(C)(C)C.
What is the InChIKey of (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol?
The InChIKey is AQFKSVPTKZLWAW-MPFJBQRDSA-N. The full InChI is InChI=1S/C16H18O5.3C15H19NO.C13H19N.2C10H18N4.C9H19NO.C9H19N.C9H14O4.2C9H18O2.C9H18O.C8H16O.C7H14O2.C7H16O.C7H18Si/c1-15(2)16(21-15)9-19-12-11(8-18-13(12)16)20-14(17)10-6-4-3-5-7-10;1-15(2,3)9-11-17-14-8-4-7-13-12(14)6-5-10-16-13;1-15(2,3)8-10-17-13-6-7-14-12(11-13)5-4-9-16-14;1-15(2,3)8-10-17-13-7-6-12-5-4-9-16-14(12)11-13;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-8-11-12-9-7-13(10(2,3)4)5-6-14(8)9;1-8-11-9-7-13(10(2,3)4)5-6-14(9)12-8;1-9(2,3)8-10-4-6-11-7-5-10;1-9(2,3)8-10-6-4-5-7-10;1-8(2)9(13-8)4-12-6-5(10)3-11-7(6)9;1-8(2,3)9(10)4-6-11-7-5-9;1-8(2,3)9(4,5)7(10)11-6;1-8(2,3)9(10)6-4-5-7-9;1-7(2,3)8(9)5-4-6-8;1-6(2,3)7(8)4-9-5-7;1-6(2,3)7(4,5)8;1-7(2,3)8(4,5)6/h3-7,11-13H,8-9H2,1-2H3;4-8,10H,9,11H2,1-3H3;2*4-7,9,11H,8,10H2,1-3H3;4-5,8,14H,6-7,9H2,1-3H3;2*5-7H2,1-4H3;4-8H2,1-3H3;4-8H2,1-3H3;5-7,10H,3-4H2,1-2H3;10H,4-7H2,1-3H3;1-6H3;10H,4-7H2,1-3H3;9H,4-6H2,1-3H3;8H,4-5H2,1-3H3;8H,1-5H3;1-6H3/t11-,12+,13-,16+;;;;;;;;;5-,6+,7-,9+;;;;;;;/m0........0......./s1/i;;;;;;;;;;;;;;;4D3;.
What are the key properties of (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol?
(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol has a molecular weight of 3007.53 g/mol, XLogP of 35.74, 15 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-ol;[(3S,3aR,6R,6aS)-3',3'-dimethylspiro[3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6,2'-oxirane]-3-yl] benzoate;1-tert-butylcyclobutan-1-ol;1-tert-butylcyclopentan-1-ol;7-tert-butyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;7-tert-butyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;4-tert-butyloxan-4-ol;3-tert-butyloxetan-3-ol;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl(trimethyl)silane;5-(3,3-dimethylbutoxy)quinoline;6-(3,3-dimethylbutoxy)quinoline;7-(3,3-dimethylbutoxy)quinoline;4-(2,2-dimethylpropyl)morpholine;1-(2,2-dimethylpropyl)pyrrolidine;methyl 2,2,3,3-tetramethylbutanoate;1,1,1-trideuterio-2,3,3-trimethylbutan-2-ol is sourced from PubChem (CID 157195676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).