7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate

C17H24O6 — CID 11067297

IUPAC7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC[C@@]23CCC(=O)[C@]1(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C17H24O6/c1-15(2,3)22-14(20)17-11(18)7-9-16(23-17)8-5-6-10(16)12(17)13(19)21-4/h10,12H,5-9H2,1-4H3/t10-,12+,16+,17-/m0/s1
InChIKeyYVTIUKORGAPUOC-VBZUEUGKSA-N
MW324.37 g/mol
LogP1.79
Rot. Bonds2

About 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate

7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate (PubChem CID 11067297) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate
PubChem CID11067297
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC[C@@]23CCC(=O)[C@]1(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C17H24O6/c1-15(2,3)22-14(20)17-11(18)7-9-16(23-17)8-5-6-10(16)12(17)13(19)21-4/h10,12H,5-9H2,1-4H3/t10-,12+,16+,17-/m0/s1
InChIKeyYVTIUKORGAPUOC-VBZUEUGKSA-N
XLogP1.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate (CID 11067297) is 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate is COC(=O)[C@H]1[C@@H]2CCC[C@@]23CCC(=O)[C@]1(C(=O)OC(C)(C)C)O3.
What is the InChIKey of 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate?
The InChIKey is YVTIUKORGAPUOC-VBZUEUGKSA-N. The full InChI is InChI=1S/C17H24O6/c1-15(2,3)22-14(20)17-11(18)7-9-16(23-17)8-5-6-10(16)12(17)13(19)21-4/h10,12H,5-9H2,1-4H3/t10-,12+,16+,17-/m0/s1.
What are the key properties of 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate?
7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate is sourced from PubChem (CID 11067297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).