2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate

C17H22O6 — CID 139924057

IUPAC2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(C1)C(=O)OC(C2)C(=O)O3
InChIInChI=1S/C17H22O6/c1-9(2)13(18)23-16(3,4)17-6-10-5-11(7-17)21-15(20)12(8-17)22-14(10)19/h10-12H,1,5-8H2,2-4H3
InChIKeyBAEXEGKMSXDIJY-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.91
Rot. Bonds3

About 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate

2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 139924057) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate
PubChem CID139924057
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(C1)C(=O)OC(C2)C(=O)O3
InChIInChI=1S/C17H22O6/c1-9(2)13(18)23-16(3,4)17-6-10-5-11(7-17)21-15(20)12(8-17)22-14(10)19/h10-12H,1,5-8H2,2-4H3
InChIKeyBAEXEGKMSXDIJY-UHFFFAOYSA-N
XLogP1.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione
CID 141243867
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
CID 163899012
[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 121355182
2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
CID 90787620
tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915879
2-(3-tricyclo[5.3.0.03,9]decanyl)propan-2-yl 2-methylprop-2-enoate
CID 91020888
1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate
CID 129253151
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
CID 158446755
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 122493559

Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate (CID 139924057) is 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C12CC3CC(C1)C(=O)OC(C2)C(=O)O3.
What is the InChIKey of 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is BAEXEGKMSXDIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-9(2)13(18)23-16(3,4)17-6-10-5-11(7-17)21-15(20)12(8-17)22-14(10)19/h10-12H,1,5-8H2,2-4H3.
What are the key properties of 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate?
2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 139924057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).