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

C33H49NO2 — CID 69227985

IUPAC3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCC(CCC1OCC2COC(CCC(C)c3ccc(C(C)(C)C)cc3)N21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H49NO2/c1-23(25-11-15-27(16-12-25)32(3,4)5)9-19-30-34-29(21-35-30)22-36-31(34)20-10-24(2)26-13-17-28(18-14-26)33(6,7)8/h11-18,23-24,29-31H,9-10,19-22H2,1-8H3
InChIKeyCDEBLFBQUIBCPT-UHFFFAOYSA-N
MW491.76 g/mol
LogP8.13
Rot. Bonds8

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

3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 69227985) has the molecular formula C33H49NO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is 3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID69227985
Molecular FormulaC33H49NO2
Molecular Weight491.76 g/mol
Exact Mass491.38
IUPAC Name3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCC(CCC1OCC2COC(CCC(C)c3ccc(C(C)(C)C)cc3)N21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H49NO2/c1-23(25-11-15-27(16-12-25)32(3,4)5)9-19-30-34-29(21-35-30)22-36-31(34)20-10-24(2)26-13-17-28(18-14-26)33(6,7)8/h11-18,23-24,29-31H,9-10,19-22H2,1-8H3
InChIKeyCDEBLFBQUIBCPT-UHFFFAOYSA-N
XLogP8.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 58.13
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]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 69227985) is 3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole is CC(CCC1OCC2COC(CCC(C)c3ccc(C(C)(C)C)cc3)N21)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is CDEBLFBQUIBCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO2/c1-23(25-11-15-27(16-12-25)32(3,4)5)9-19-30-34-29(21-35-30)22-36-31(34)20-10-24(2)26-13-17-28(18-14-26)33(6,7)8/h11-18,23-24,29-31H,9-10,19-22H2,1-8H3.
What are the key properties of 3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-bis[3-(4-tert-butylphenyl)butyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 491.76 g/mol, XLogP of 8.13, 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]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 69227985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).