tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate

C15H20O6 — CID 45278254

IUPACtert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
SMILESCC(=O)[C@@H]1C[C@]2(CC(=O)OC(C)(C)C)OC(=O)[C@H]1CC2=O
InChIInChI=1S/C15H20O6/c1-8(16)10-6-15(7-12(18)20-14(2,3)4)11(17)5-9(10)13(19)21-15/h9-10H,5-7H2,1-4H3/t9-,10-,15+/m0/s1
InChIKeyQAXSPFGXAUXNTL-AMJWSMQMSA-N
MW296.32 g/mol
LogP1.20
Rot. Bonds3

About tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate

tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate (PubChem CID 45278254) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
PubChem CID45278254
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
SMILESCC(=O)[C@@H]1C[C@]2(CC(=O)OC(C)(C)C)OC(=O)[C@H]1CC2=O
InChIInChI=1S/C15H20O6/c1-8(16)10-6-15(7-12(18)20-14(2,3)4)11(17)5-9(10)13(19)21-15/h9-10H,5-7H2,1-4H3/t9-,10-,15+/m0/s1
InChIKeyQAXSPFGXAUXNTL-AMJWSMQMSA-N
XLogP1.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
CID 54579184
tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate
CID 24761730
tert-butyl 2-(2-hydroxyoxolan-2-yl)acetate
CID 11298617
ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate
CID 23583595
tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate
CID 170913863
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
2-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 18185814
tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane
CID 159835510
tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate
CID 140992404
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2-carboxylate
CID 134367700
tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate
CID 70999549
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate (CID 45278254) is tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate is CC(=O)[C@@H]1C[C@]2(CC(=O)OC(C)(C)C)OC(=O)[C@H]1CC2=O.
What is the InChIKey of tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The InChIKey is QAXSPFGXAUXNTL-AMJWSMQMSA-N. The full InChI is InChI=1S/C15H20O6/c1-8(16)10-6-15(7-12(18)20-14(2,3)4)11(17)5-9(10)13(19)21-15/h9-10H,5-7H2,1-4H3/t9-,10-,15+/m0/s1.
What are the key properties of tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate has a molecular weight of 296.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate is sourced from PubChem (CID 45278254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).