(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

C13H16O4 — CID 58734533

IUPAC(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3C(=O)OC1(C)C3C2
InChIInChI=1S/C13H16O4/c1-6(2)11(14)16-10-7-4-8-9(5-7)13(10,3)17-12(8)15/h7-10H,1,4-5H2,2-3H3
InChIKeyIYRRNUUMWJCCFJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds2

About (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (PubChem CID 58734533) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
PubChem CID58734533
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3C(=O)OC1(C)C3C2
InChIInChI=1S/C13H16O4/c1-6(2)11(14)16-10-7-4-8-9(5-7)13(10,3)17-12(8)15/h7-10H,1,4-5H2,2-3H3
InChIKeyIYRRNUUMWJCCFJ-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
CID 20731211
[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623366
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate
CID 23530364
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
[2-[(3-methyl-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623395
N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide
CID 58186207
(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
CID 20731195
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159949419
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 122493559
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (CID 58734533) is (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC3C(=O)OC1(C)C3C2.
What is the InChIKey of (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The InChIKey is IYRRNUUMWJCCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(2)11(14)16-10-7-4-8-9(5-7)13(10,3)17-12(8)15/h7-10H,1,4-5H2,2-3H3.
What are the key properties of (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58734533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).