3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

C34H51NO2 — CID 69229006

IUPAC3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCC(CCC1OCC2(C)COC(CCC(C)c3ccc(C(C)(C)C)cc3)N12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H51NO2/c1-24(26-12-16-28(17-13-26)32(3,4)5)10-20-30-35-31(37-23-34(35,9)22-36-30)21-11-25(2)27-14-18-29(19-15-27)33(6,7)8/h12-19,24-25,30-31H,10-11,20-23H2,1-9H3
InChIKeyKHQAOCFBABSSJR-UHFFFAOYSA-N
MW505.79 g/mol
LogP8.52
Rot. Bonds8

About 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 69229006) has the molecular formula C34H51NO2 and a molecular weight of 505.79 g/mol. Its IUPAC name is 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID69229006
Molecular FormulaC34H51NO2
Molecular Weight505.79 g/mol
Exact Mass505.39
IUPAC Name3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCC(CCC1OCC2(C)COC(CCC(C)c3ccc(C(C)(C)C)cc3)N12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H51NO2/c1-24(26-12-16-28(17-13-26)32(3,4)5)10-20-30-35-31(37-23-34(35,9)22-36-30)21-11-25(2)27-14-18-29(19-15-27)33(6,7)8/h12-19,24-25,30-31H,10-11,20-23H2,1-9H3
InChIKeyKHQAOCFBABSSJR-UHFFFAOYSA-N
XLogP8.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 69229006) is 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is CC(CCC1OCC2(C)COC(CCC(C)c3ccc(C(C)(C)C)cc3)N12)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is KHQAOCFBABSSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO2/c1-24(26-12-16-28(17-13-26)32(3,4)5)10-20-30-35-31(37-23-34(35,9)22-36-30)21-11-25(2)27-14-18-29(19-15-27)33(6,7)8/h12-19,24-25,30-31H,10-11,20-23H2,1-9H3.
What are the key properties of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 505.79 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 69229006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).