[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

C79H98O36 — CID 160622338

IUPAC[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
SMILESC=C(C)C(=O)OCC(=O)OC1C(C)CC2CC1OC2=O.C=C(C)C(=O)OCC(=O)OC1CCC2CC1OC2=O.C=C(C)C(=O)OCCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCC(=O)OC1C(C)CC2CC1OC2=O.C=CC(=O)OCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/2C14H18O6.3C13H16O6.C12H14O6/c1-7(2)13(16)18-6-11(15)20-12-8(3)4-9-5-10(12)19-14(9)17;1-8(2)13(16)18-6-5-12(15)19-10-4-3-9-7-11(10)20-14(9)17;1-7(2)12(15)17-6-11(14)18-9-4-3-8-5-10(9)19-13(8)16;1-3-10(14)17-6-11(15)19-12-7(2)4-8-5-9(12)18-13(8)16;1-2-11(14)17-6-5-12(15)18-9-4-3-8-7-10(9)19-13(8)16;1-2-10(13)16-6-11(14)17-8-4-3-7-5-9(8)18-12(7)15/h8-10,12H,1,4-6H2,2-3H3;9-11H,1,3-7H2,2H3;8-10H,1,3-6H2,2H3;3,7-9,12H,1,4-6H2,2H3;2,8-10H,1,3-7H2;2,7-9H,1,3-6H2
InChIKeyRGWBTXTYJBRNLZ-UHFFFAOYSA-N
MW1623.62 g/mol
LogP4.56
Rot. Bonds26

About [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

[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 (PubChem CID 160622338) has the molecular formula C79H98O36 and a molecular weight of 1623.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160622338
Molecular FormulaC79H98O36
Molecular Weight1623.62 g/mol
Exact Mass1622.58
IUPAC Name[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
SMILESC=C(C)C(=O)OCC(=O)OC1C(C)CC2CC1OC2=O.C=C(C)C(=O)OCC(=O)OC1CCC2CC1OC2=O.C=C(C)C(=O)OCCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCC(=O)OC1C(C)CC2CC1OC2=O.C=CC(=O)OCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/2C14H18O6.3C13H16O6.C12H14O6/c1-7(2)13(16)18-6-11(15)20-12-8(3)4-9-5-10(12)19-14(9)17;1-8(2)13(16)18-6-5-12(15)19-10-4-3-9-7-11(10)20-14(9)17;1-7(2)12(15)17-6-11(14)18-9-4-3-8-5-10(9)19-13(8)16;1-3-10(14)17-6-11(15)19-12-7(2)4-8-5-9(12)18-13(8)16;1-2-11(14)17-6-5-12(15)18-9-4-3-8-7-10(9)19-13(8)16;1-2-10(13)16-6-11(14)17-8-4-3-7-5-9(8)18-12(7)15/h8-10,12H,1,4-6H2,2-3H3;9-11H,1,3-7H2,2H3;8-10H,1,3-6H2,2H3;3,7-9,12H,1,4-6H2,2H3;2,8-10H,1,3-7H2;2,7-9H,1,3-6H2
InChIKeyRGWBTXTYJBRNLZ-UHFFFAOYSA-N
XLogP4.56
TPSA473.40 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms115
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001623.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCC(=O)OC1C(C)CC2CC1OC2=O.C=C(C)C(=O)OCC(=O)OC1CCC2CC1OC2=O.C=C(C)C(=O)OCCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCC(=O)OC1C(C)CC2CC1OC2=O.C=CC(=O)OCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCCC(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of [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?
The InChIKey is RGWBTXTYJBRNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18O6.3C13H16O6.C12H14O6/c1-7(2)13(16)18-6-11(15)20-12-8(3)4-9-5-10(12)19-14(9)17;1-8(2)13(16)18-6-5-12(15)19-10-4-3-9-7-11(10)20-14(9)17;1-7(2)12(15)17-6-11(14)18-9-4-3-8-5-10(9)19-13(8)16;1-3-10(14)17-6-11(15)19-12-7(2)4-8-5-9(12)18-13(8)16;1-2-11(14)17-6-5-12(15)18-9-4-3-8-7-10(9)19-13(8)16;1-2-10(13)16-6-11(14)17-8-4-3-7-5-9(8)18-12(7)15/h8-10,12H,1,4-6H2,2-3H3;9-11H,1,3-7H2,2H3;8-10H,1,3-6H2,2H3;3,7-9,12H,1,4-6H2,2H3;2,8-10H,1,3-7H2;2,7-9H,1,3-6H2.
What are the key properties of [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?
[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 has a molecular weight of 1623.62 g/mol, XLogP of 4.56, 26 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160622338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).