5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole

C99H177N5O9 — CID 167543101

IUPAC5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)CCO1.CC(C)(C)C1=C(C(C)(C)C)C(C)(O)CCO1.CC(C)(C)C1=C(C(C)(C)C)N=CC1.CC(C)(C)C1=C(C(C)(C)C)OCCC1.CC(C)(C)C1=C(C(C)(C)C)OCCO1.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C14H26O2.C13H22O2.C13H24O.C12H22N2.C12H21NO.C12H21N.C12H22O2.C11H19NO/c1-12(2,3)10-11(13(4,5)6)16-9-8-14(10,7)15;1-12(2,3)10-9(14)7-8-15-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;1-10(2,3)8-9(11(4,5)6)13-7-12-8/h15H,8-9H2,1-7H3;7-8H2,1-6H3;7-9H2,1-6H3;8H,1-7H3;1-7H3;8H,7H2,1-6H3;7-8H2,1-6H3;7H,1-6H3
InChIKeyBLHVTTXSMRNAGY-UHFFFAOYSA-N
MW1581.53 g/mol
LogP27.98
Rot. Bonds

About 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole

5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole (PubChem CID 167543101) has the molecular formula C99H177N5O9 and a molecular weight of 1581.53 g/mol. Its IUPAC name is 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole.

Molecular Properties

Compound Name5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole
PubChem CID167543101
Molecular FormulaC99H177N5O9
Molecular Weight1581.53 g/mol
Exact Mass1580.35
IUPAC Name5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)CCO1.CC(C)(C)C1=C(C(C)(C)C)C(C)(O)CCO1.CC(C)(C)C1=C(C(C)(C)C)N=CC1.CC(C)(C)C1=C(C(C)(C)C)OCCC1.CC(C)(C)C1=C(C(C)(C)C)OCCO1.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C14H26O2.C13H22O2.C13H24O.C12H22N2.C12H21NO.C12H21N.C12H22O2.C11H19NO/c1-12(2,3)10-11(13(4,5)6)16-9-8-14(10,7)15;1-12(2,3)10-9(14)7-8-15-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;1-10(2,3)8-9(11(4,5)6)13-7-12-8/h15H,8-9H2,1-7H3;7-8H2,1-6H3;7-9H2,1-6H3;8H,1-7H3;1-7H3;8H,7H2,1-6H3;7-8H2,1-6H3;7H,1-6H3
InChIKeyBLHVTTXSMRNAGY-UHFFFAOYSA-N
XLogP27.98
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.53
LogP ≤ 527.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole?
The IUPAC name of 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole (CID 167543101) is 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole.
What is the SMILES notation for 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole?
The canonical SMILES for 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole is CC(C)(C)C1=C(C(C)(C)C)C(=O)CCO1.CC(C)(C)C1=C(C(C)(C)C)C(C)(O)CCO1.CC(C)(C)C1=C(C(C)(C)C)N=CC1.CC(C)(C)C1=C(C(C)(C)C)OCCC1.CC(C)(C)C1=C(C(C)(C)C)OCCO1.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole?
The InChIKey is BLHVTTXSMRNAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C13H22O2.C13H24O.C12H22N2.C12H21NO.C12H21N.C12H22O2.C11H19NO/c1-12(2,3)10-11(13(4,5)6)16-9-8-14(10,7)15;1-12(2,3)10-9(14)7-8-15-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;1-10(2,3)8-9(11(4,5)6)13-7-12-8/h15H,8-9H2,1-7H3;7-8H2,1-6H3;7-9H2,1-6H3;8H,1-7H3;1-7H3;8H,7H2,1-6H3;7-8H2,1-6H3;7H,1-6H3.
What are the key properties of 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole?
5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole has a molecular weight of 1581.53 g/mol, XLogP of 27.98, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;5,6-ditert-butyl-3,4-dihydro-2H-pyran;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;4,5-ditert-butyl-3H-pyrrole is sourced from PubChem (CID 167543101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).