4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C15H17O8- — CID 176837731

IUPAC4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)C(=O)OCCC(=O)OC1CC(C(=O)[O-])C2CC1OC2=O
InChIInChI=1S/C15H18O8/c1-7(2)14(19)21-4-3-12(16)22-10-5-8(13(17)18)9-6-11(10)23-15(9)20/h8-11H,1,3-6H2,2H3,(H,17,18)/p-1
InChIKeyMKWCEGQEXOYRTN-UHFFFAOYSA-M
MW325.29 g/mol
LogP-0.89
Rot. Bonds6

About 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 176837731) has the molecular formula C15H17O8- and a molecular weight of 325.29 g/mol. Its IUPAC name is 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID176837731
Molecular FormulaC15H17O8-
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)C(=O)OCCC(=O)OC1CC(C(=O)[O-])C2CC1OC2=O
InChIInChI=1S/C15H18O8/c1-7(2)14(19)21-4-3-12(16)22-10-5-8(13(17)18)9-6-11(10)23-15(9)20/h8-11H,1,3-6H2,2H3,(H,17,18)/p-1
InChIKeyMKWCEGQEXOYRTN-UHFFFAOYSA-M
XLogP-0.89
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204018
methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 59222734
[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3-prop-2-enoyloxypropanoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] prop-2-enoate;[3-oxo-3-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propyl] 2-methylprop-2-enoate
CID 160622338
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
CID 59593728
bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate
CID 158464925
(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
CID 89057256
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
CID 89030234
[2-oxo-2-[(3-oxo-2-oxabicyclo[4.3.1]decan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 166570806
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 176837731) is 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is C=C(C)C(=O)OCCC(=O)OC1CC(C(=O)[O-])C2CC1OC2=O.
What is the InChIKey of 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MKWCEGQEXOYRTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O8/c1-7(2)14(19)21-4-3-12(16)22-10-5-8(13(17)18)9-6-11(10)23-15(9)20/h8-11H,1,3-6H2,2H3,(H,17,18)/p-1.
What are the key properties of 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 325.29 g/mol, XLogP of -0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 176837731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).