tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate

C17H22O6 — CID 139915879

IUPACtert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C(=O)OC1C3(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22O6/c1-8(2)13(18)21-11-9-6-10-14(19)22-12(11)17(10,7-9)15(20)23-16(3,4)5/h9-12H,1,6-7H2,2-5H3
InChIKeyLGUCBSORWPSZQF-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate

tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate (PubChem CID 139915879) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
PubChem CID139915879
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nametert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C(=O)OC1C3(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22O6/c1-8(2)13(18)21-11-9-6-10-14(19)22-12(11)17(10,7-9)15(20)23-16(3,4)5/h9-12H,1,6-7H2,2-5H3
InChIKeyLGUCBSORWPSZQF-UHFFFAOYSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate with MolForge

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Related Compounds

methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915882
tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
[4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-3-yl] 2-methylprop-2-enoate
CID 59414810
tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate
CID 139934554
tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 90854868
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 170853355
(2-oxo-1-oxaspiro[4.5]decan-3-yl) 2-methylprop-2-enoate
CID 131854230
ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116229
2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate
CID 139924057
(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
CID 66656800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate (CID 139915879) is tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate is C=C(C)C(=O)OC1C2CC3C(=O)OC1C3(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate?
The InChIKey is LGUCBSORWPSZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-8(2)13(18)21-11-9-6-10-14(19)22-12(11)17(10,7-9)15(20)23-16(3,4)5/h9-12H,1,6-7H2,2-5H3.
What are the key properties of tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate?
tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate is sourced from PubChem (CID 139915879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).