tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate

C16H20O5 — CID 135023805

IUPACtert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC2OC(=O)C1(C)C1=C2C(=O)CC1
InChIInChI=1S/C16H20O5/c1-15(2,3)21-13(18)9-7-11-12-8(5-6-10(12)17)16(9,4)14(19)20-11/h9,11H,5-7H2,1-4H3/t9-,11?,16?/m0/s1
InChIKeyAVCSEZHNZKWHRV-BAJKAOOYSA-N
MW292.33 g/mol
LogP1.94
Rot. Bonds1

About tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate

tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate (PubChem CID 135023805) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
PubChem CID135023805
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nametert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC2OC(=O)C1(C)C1=C2C(=O)CC1
InChIInChI=1S/C16H20O5/c1-15(2,3)21-13(18)9-7-11-12-8(5-6-10(12)17)16(9,4)14(19)20-11/h9,11H,5-7H2,1-4H3/t9-,11?,16?/m0/s1
InChIKeyAVCSEZHNZKWHRV-BAJKAOOYSA-N
XLogP1.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate?
The IUPAC name of tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate (CID 135023805) is tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate.
What is the SMILES notation for tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate?
The canonical SMILES for tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC2OC(=O)C1(C)C1=C2C(=O)CC1.
What is the InChIKey of tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate?
The InChIKey is AVCSEZHNZKWHRV-BAJKAOOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-15(2,3)21-13(18)9-7-11-12-8(5-6-10(12)17)16(9,4)14(19)20-11/h9,11H,5-7H2,1-4H3/t9-,11?,16?/m0/s1.
What are the key properties of tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate?
tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate is sourced from PubChem (CID 135023805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).