[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

C13H16O4 — CID 129013614

IUPAC[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3(C)C[C@@H]1CC23
InChIInChI=1S/C13H16O4/c1-6(2)11(14)16-9-7-4-8-10(9)17-12(15)13(8,3)5-7/h7-10H,1,4-5H2,2-3H3/t7-,8?,9?,10?,13?/m0/s1
InChIKeyVHPCCFGTWXSRBE-FRZBHQKWSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds2

About [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (PubChem CID 129013614) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
PubChem CID129013614
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3(C)C[C@@H]1CC23
InChIInChI=1S/C13H16O4/c1-6(2)11(14)16-9-7-4-8-10(9)17-12(15)13(8,3)5-7/h7-10H,1,4-5H2,2-3H3/t7-,8?,9?,10?,13?/m0/s1
InChIKeyVHPCCFGTWXSRBE-FRZBHQKWSA-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 [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186182
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 118067372
methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate
CID 12706792
(6-fluoro-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 66950305
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915882
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
CID 126487489
(7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate
CID 5251221
(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
CID 66656800
tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915879
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (CID 129013614) is [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2OC(=O)C3(C)C[C@@H]1CC23.
What is the InChIKey of [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The InChIKey is VHPCCFGTWXSRBE-FRZBHQKWSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(2)11(14)16-9-7-4-8-10(9)17-12(15)13(8,3)5-7/h7-10H,1,4-5H2,2-3H3/t7-,8?,9?,10?,13?/m0/s1.
What are the key properties of [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
[(1S)-6-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 [(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129013614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).