tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate

C14H16O5 — CID 56642587

IUPACtert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12C(=O)O[C@]3(C)C=CC(=O)[C@H]1[C@H]23
InChIInChI=1S/C14H16O5/c1-12(2,3)18-10(16)14-8-7(15)5-6-13(4,9(8)14)19-11(14)17/h5-6,8-9H,1-4H3/t8-,9-,13+,14-/m0/s1
InChIKeyYFJGSDGIMNVAPD-AWRWRYAPSA-N
MW264.28 g/mol
LogP1.01
Rot. Bonds1

About tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate

tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate (PubChem CID 56642587) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
PubChem CID56642587
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nametert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12C(=O)O[C@]3(C)C=CC(=O)[C@H]1[C@H]23
InChIInChI=1S/C14H16O5/c1-12(2,3)18-10(16)14-8-7(15)5-6-13(4,9(8)14)19-11(14)17/h5-6,8-9H,1-4H3/t8-,9-,13+,14-/m0/s1
InChIKeyYFJGSDGIMNVAPD-AWRWRYAPSA-N
XLogP1.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
The IUPAC name of tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate (CID 56642587) is tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate is CC(C)(C)OC(=O)[C@]12C(=O)O[C@]3(C)C=CC(=O)[C@H]1[C@H]23.
What is the InChIKey of tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
The InChIKey is YFJGSDGIMNVAPD-AWRWRYAPSA-N. The full InChI is InChI=1S/C14H16O5/c1-12(2,3)18-10(16)14-8-7(15)5-6-13(4,9(8)14)19-11(14)17/h5-6,8-9H,1-4H3/t8-,9-,13+,14-/m0/s1.
What are the key properties of tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate is sourced from PubChem (CID 56642587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).