(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate

C13H16O5 — CID 89188635

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC1C2CC3C(=O)OC1C3O2)C(C)C
InChIInChI=1S/C13H16O5/c1-5(2)6(3)12(14)17-10-8-4-7-9(16-8)11(10)18-13(7)15/h5,7-11H,3-4H2,1-2H3
InChIKeyVZQSQPCTZNVAOM-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.82
Rot. Bonds3

About (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate (PubChem CID 89188635) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
PubChem CID89188635
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC1C2CC3C(=O)OC1C3O2)C(C)C
InChIInChI=1S/C13H16O5/c1-5(2)6(3)12(14)17-10-8-4-7-9(16-8)11(10)18-13(7)15/h5,7-11H,3-4H2,1-2H3
InChIKeyVZQSQPCTZNVAOM-UHFFFAOYSA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate (CID 89188635) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate is C=C(C(=O)OC1C2CC3C(=O)OC1C3O2)C(C)C.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate?
The InChIKey is VZQSQPCTZNVAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-5(2)6(3)12(14)17-10-8-4-7-9(16-8)11(10)18-13(7)15/h5,7-11H,3-4H2,1-2H3.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate has a molecular weight of 252.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 89188635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).