tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

C19H21BrO4 — CID 102477605

IUPACtert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12O[C@@](C)(C=C1c1ccc(Br)cc1)CCC2=O
InChIInChI=1S/C19H21BrO4/c1-17(2,3)23-16(22)19-14(12-5-7-13(20)8-6-12)11-18(4,24-19)10-9-15(19)21/h5-8,11H,9-10H2,1-4H3/t18-,19-/m1/s1
InChIKeySQVBAWOWAOPAOS-RTBURBONSA-N
MW393.28 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (PubChem CID 102477605) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
PubChem CID102477605
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Nametert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12O[C@@](C)(C=C1c1ccc(Br)cc1)CCC2=O
InChIInChI=1S/C19H21BrO4/c1-17(2,3)23-16(22)19-14(12-5-7-13(20)8-6-12)11-18(4,24-19)10-9-15(19)21/h5-8,11H,9-10H2,1-4H3/t18-,19-/m1/s1
InChIKeySQVBAWOWAOPAOS-RTBURBONSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (CID 102477605) is tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is CC(C)(C)OC(=O)[C@@]12O[C@@](C)(C=C1c1ccc(Br)cc1)CCC2=O.
What is the InChIKey of tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The InChIKey is SQVBAWOWAOPAOS-RTBURBONSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-17(2,3)23-16(22)19-14(12-5-7-13(20)8-6-12)11-18(4,24-19)10-9-15(19)21/h5-8,11H,9-10H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-7-(4-bromophenyl)-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is sourced from PubChem (CID 102477605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).