(7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate

C13H16O4 — CID 89063719

IUPAC(7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1OC(=O)C2CC3CC3C12
InChIInChI=1S/C13H16O4/c1-6(2)12(14)16-5-10-11-8-3-7(8)4-9(11)13(15)17-10/h7-11H,1,3-5H2,2H3
InChIKeyYJPYGAFQCNMDQZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.30
Rot. Bonds3

About (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate

(7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate (PubChem CID 89063719) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate
PubChem CID89063719
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1OC(=O)C2CC3CC3C12
InChIInChI=1S/C13H16O4/c1-6(2)12(14)16-5-10-11-8-3-7(8)4-9(11)13(15)17-10/h7-11H,1,3-5H2,2H3
InChIKeyYJPYGAFQCNMDQZ-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 101452414
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
CID 89206017
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
3-(5-oxo-8-oxatricyclo[4.2.1.03,7]nonan-2-yl)propyl 2-methylprop-2-enoate
CID 130231792
[3-(2-methylprop-2-enoyloxy)oxan-2-yl]methyl 2-methylprop-2-enoate
CID 129143087

Frequently Asked Questions

What is the IUPAC name of (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate (CID 89063719) is (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1OC(=O)C2CC3CC3C12.
What is the InChIKey of (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate?
The InChIKey is YJPYGAFQCNMDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(2)12(14)16-5-10-11-8-3-7(8)4-9(11)13(15)17-10/h7-11H,1,3-5H2,2H3.
What are the key properties of (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate?
(7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89063719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).