[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate

C14H18O6 — CID 70671929

IUPAC[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C14H18O6/c1-7(2)12(15)18-8(3)13(16)19-10-5-4-9-6-11(10)20-14(9)17/h8-11H,1,4-6H2,2-3H3
InChIKeyMWKUCQMUYHASJI-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.13
Rot. Bonds4

About [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate

[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate (PubChem CID 70671929) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
PubChem CID70671929
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C14H18O6/c1-7(2)12(15)18-8(3)13(16)19-10-5-4-9-6-11(10)20-14(9)17/h8-11H,1,4-6H2,2-3H3
InChIKeyMWKUCQMUYHASJI-UHFFFAOYSA-N
XLogP1.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate (CID 70671929) is [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is MWKUCQMUYHASJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-7(2)12(15)18-8(3)13(16)19-10-5-4-9-6-11(10)20-14(9)17/h8-11H,1,4-6H2,2-3H3.
What are the key properties of [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate?
[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 282.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 70671929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).