(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate

C15H18O7 — CID 59554771

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C15H18O7/c1-7(2)14(17)19-5-3-4-10(16)21-12-9-6-8-11(20-9)13(12)22-15(8)18/h8-9,11-13H,1,3-6H2,2H3
InChIKeyMJNIGRIIMDOUAU-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.51
Rot. Bonds6

About (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 59554771) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID59554771
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C15H18O7/c1-7(2)14(17)19-5-3-4-10(16)21-12-9-6-8-11(20-9)13(12)22-15(8)18/h8-9,11-13H,1,3-6H2,2H3
InChIKeyMJNIGRIIMDOUAU-UHFFFAOYSA-N
XLogP0.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
CID 162011263
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2-methylprop-2-enoate
CID 59476787
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 160992315
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
CID 89188635
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 176837731
[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89132989
3-(5-oxo-8-oxatricyclo[4.2.1.03,7]nonan-2-yl)propyl 2-methylprop-2-enoate
CID 130231792
(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 158058700
(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 159904334
1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate
CID 59344473

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate (CID 59554771) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is MJNIGRIIMDOUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-7(2)14(17)19-5-3-4-10(16)21-12-9-6-8-11(20-9)13(12)22-15(8)18/h8-9,11-13H,1,3-6H2,2H3.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 310.30 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 59554771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).