[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate

C19H21NO4 — CID 100895722

IUPAC[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C19H21NO4/c1-19(2)15-13(9-6-10-22-15)16(19)24-18(21)14-11-23-17(20-14)12-7-4-3-5-8-12/h3-5,7-8,11,13,15-16H,6,9-10H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyQUXAVWARWZXDAJ-NUEKZKHPSA-N
MW327.38 g/mol
LogP3.70
Rot. Bonds3

About [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate

[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 100895722) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID100895722
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C19H21NO4/c1-19(2)15-13(9-6-10-22-15)16(19)24-18(21)14-11-23-17(20-14)12-7-4-3-5-8-12/h3-5,7-8,11,13,15-16H,6,9-10H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyQUXAVWARWZXDAJ-NUEKZKHPSA-N
XLogP3.70
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate (CID 100895722) is [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate is CC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1coc(-c2ccccc2)n1.
What is the InChIKey of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is QUXAVWARWZXDAJ-NUEKZKHPSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2)15-13(9-6-10-22-15)16(19)24-18(21)14-11-23-17(20-14)12-7-4-3-5-8-12/h3-5,7-8,11,13,15-16H,6,9-10H2,1-2H3/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] 2-phenyl-1,3-oxazole-4-carboxylate?
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 100895722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).