[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

C18H22N2O4 — CID 100893556

IUPAC[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C18H22N2O4/c1-18(2)15-13(5-3-10-22-15)16(18)24-17(21)14-7-6-12(23-14)11-20-9-4-8-19-20/h4,6-9,13,15-16H,3,5,10-11H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeySNUDBAXNSLYZMD-NUEKZKHPSA-N
MW330.38 g/mol
LogP2.88
Rot. Bonds4

About [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (PubChem CID 100893556) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
PubChem CID100893556
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C18H22N2O4/c1-18(2)15-13(5-3-10-22-15)16(18)24-17(21)14-7-6-12(23-14)11-20-9-4-8-19-20/h4,6-9,13,15-16H,3,5,10-11H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeySNUDBAXNSLYZMD-NUEKZKHPSA-N
XLogP2.88
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate
CID 100900798
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate
CID 100895722
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 98892054
(2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55753128
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
CID 129422108
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909056
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
CID 102561659
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 102738213
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646455
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 96508404
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
CID 98787502
N-ethoxy-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 60756494

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The IUPAC name of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (CID 100893556) is [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The canonical SMILES for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is CC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1ccc(Cn2cccn2)o1.
What is the InChIKey of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The InChIKey is SNUDBAXNSLYZMD-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)15-13(5-3-10-22-15)16(18)24-17(21)14-7-6-12(23-14)11-20-9-4-8-19-20/h4,6-9,13,15-16H,3,5,10-11H2,1-2H3/t13-,15+,16+/m0/s1.
What are the key properties of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 100893556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).