tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C16H22O6 — CID 89204016

IUPACtert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC(C(=O)OC(C)(C)C)C2CC1OC2=O
InChIInChI=1S/C16H22O6/c1-8(2)13(17)20-11-7-10(15(19)22-16(3,4)5)9-6-12(11)21-14(9)18/h9-12H,1,6-7H2,2-5H3
InChIKeyYUUFTNKTNJTNAQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 89204016) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID89204016
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Nametert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC(C(=O)OC(C)(C)C)C2CC1OC2=O
InChIInChI=1S/C16H22O6/c1-8(2)13(17)20-11-7-10(15(19)22-16(3,4)5)9-6-12(11)21-14(9)18/h9-12H,1,6-7H2,2-5H3
InChIKeyYUUFTNKTNJTNAQ-UHFFFAOYSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 89204016) is tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is C=C(C)C(=O)OC1CC(C(=O)OC(C)(C)C)C2CC1OC2=O.
What is the InChIKey of tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YUUFTNKTNJTNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-8(2)13(17)20-11-7-10(15(19)22-16(3,4)5)9-6-12(11)21-14(9)18/h9-12H,1,6-7H2,2-5H3.
What are the key properties of tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 310.35 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 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 89204016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).