(7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate

C14H15ClO4 — CID 5251221

IUPAC(7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2C=CC3(Cl)C1OC(=O)C3(C)C2
InChIInChI=1S/C14H15ClO4/c1-7(2)11(16)18-9-8-4-5-14(15)10(9)19-12(17)13(14,3)6-8/h4-5,8-10H,1,6H2,2-3H3
InChIKeyRRSAUZDJYJGLBI-UHFFFAOYSA-N
MW282.72 g/mol
LogP1.97
Rot. Bonds2

About (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate

(7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate (PubChem CID 5251221) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate
PubChem CID5251221
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name(7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2C=CC3(Cl)C1OC(=O)C3(C)C2
InChIInChI=1S/C14H15ClO4/c1-7(2)11(16)18-9-8-4-5-14(15)10(9)19-12(17)13(14,3)6-8/h4-5,8-10H,1,6H2,2-3H3
InChIKeyRRSAUZDJYJGLBI-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
(6-fluoro-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 66950305
2H-oxet-2-yl 2-methylprop-2-enoate
CID 172735399
methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915882
(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
CID 23108332
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
CID 162842921
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 102481533
tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915879
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate
CID 89042777

Frequently Asked Questions

What is the IUPAC name of (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate (CID 5251221) is (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2C=CC3(Cl)C1OC(=O)C3(C)C2.
What is the InChIKey of (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate?
The InChIKey is RRSAUZDJYJGLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-7(2)11(16)18-9-8-4-5-14(15)10(9)19-12(17)13(14,3)6-8/h4-5,8-10H,1,6H2,2-3H3.
What are the key properties of (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate?
(7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate has a molecular weight of 282.72 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-6-methyl-5-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 5251221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).