[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate

C21H27N3O4 — CID 99809878

IUPAC[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-12(2)27-15-8-6-14(7-9-15)24-13(3)17(22-23-24)20(25)28-19-16-10-11-26-18(16)21(19,4)5/h6-9,12,16,18-19H,10-11H2,1-5H3/t16-,18-,19+/m0/s1
InChIKeyFYEIDGSPIAQXJJ-YTQUADARSA-N
MW385.46 g/mol
LogP3.33
Rot. Bonds5

About [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate

[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate (PubChem CID 99809878) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
PubChem CID99809878
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-12(2)27-15-8-6-14(7-9-15)24-13(3)17(22-23-24)20(25)28-19-16-10-11-26-18(16)21(19,4)5/h6-9,12,16,18-19H,10-11H2,1-5H3/t16-,18-,19+/m0/s1
InChIKeyFYEIDGSPIAQXJJ-YTQUADARSA-N
XLogP3.33
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate?
The IUPAC name of [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate (CID 99809878) is [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate?
The canonical SMILES for [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate is Cc1c(C(=O)O[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)nnn1-c1ccc(OC(C)C)cc1.
What is the InChIKey of [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate?
The InChIKey is FYEIDGSPIAQXJJ-YTQUADARSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-12(2)27-15-8-6-14(7-9-15)24-13(3)17(22-23-24)20(25)28-19-16-10-11-26-18(16)21(19,4)5/h6-9,12,16,18-19H,10-11H2,1-5H3/t16-,18-,19+/m0/s1.
What are the key properties of [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate?
[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 99809878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).