3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

C31H45NO2 — CID 138523336

IUPAC3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCc1cc(CC(C)C)ccc1CCC1OCC2COC(CCc3ccc(CC(C)C)cc3C)N21
InChIInChI=1S/C31H45NO2/c1-21(2)15-25-7-9-27(23(5)17-25)11-13-30-32-29(19-33-30)20-34-31(32)14-12-28-10-8-26(16-22(3)4)18-24(28)6/h7-10,17-18,21-22,29-31H,11-16,19-20H2,1-6H3
InChIKeyMMZGAMOFDBAVPT-UHFFFAOYSA-N
MW463.71 g/mol
LogP6.65
Rot. Bonds10

About 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 138523336) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID138523336
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCc1cc(CC(C)C)ccc1CCC1OCC2COC(CCc3ccc(CC(C)C)cc3C)N21
InChIInChI=1S/C31H45NO2/c1-21(2)15-25-7-9-27(23(5)17-25)11-13-30-32-29(19-33-30)20-34-31(32)14-12-28-10-8-26(16-22(3)4)18-24(28)6/h7-10,17-18,21-22,29-31H,11-16,19-20H2,1-6H3
InChIKeyMMZGAMOFDBAVPT-UHFFFAOYSA-N
XLogP6.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 138523336) is 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole is Cc1cc(CC(C)C)ccc1CCC1OCC2COC(CCc3ccc(CC(C)C)cc3C)N21.
What is the InChIKey of 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is MMZGAMOFDBAVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO2/c1-21(2)15-25-7-9-27(23(5)17-25)11-13-30-32-29(19-33-30)20-34-31(32)14-12-28-10-8-26(16-22(3)4)18-24(28)6/h7-10,17-18,21-22,29-31H,11-16,19-20H2,1-6H3.
What are the key properties of 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 463.71 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-[2-methyl-4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 138523336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).