[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate

C12H6O7 — CID 166810472

IUPAC[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)Oc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C12H6O7/c1-2-7(13)16-4-8(14)18-10-6-3-5-9(17-6)11(10)19-12(5)15/h2-3H,1,4H2
InChIKeyZTRYBNUQZTXRRE-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.04
Rot. Bonds4

About [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate

[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate (PubChem CID 166810472) has the molecular formula C12H6O7 and a molecular weight of 262.17 g/mol. Its IUPAC name is [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate
PubChem CID166810472
Molecular FormulaC12H6O7
Molecular Weight262.17 g/mol
Exact Mass262.01
IUPAC Name[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)Oc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C12H6O7/c1-2-7(13)16-4-8(14)18-10-6-3-5-9(17-6)11(10)19-12(5)15/h2-3H,1,4H2
InChIKeyZTRYBNUQZTXRRE-UHFFFAOYSA-N
XLogP1.04
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate?
The IUPAC name of [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate (CID 166810472) is [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate is C=CC(=O)OCC(=O)Oc1c2c3oc1cc3C(=O)O2.
What is the InChIKey of [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate?
The InChIKey is ZTRYBNUQZTXRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O7/c1-2-7(13)16-4-8(14)18-10-6-3-5-9(17-6)11(10)19-12(5)15/h2-3H,1,4H2.
What are the key properties of [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate?
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate has a molecular weight of 262.17 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate is sourced from PubChem (CID 166810472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).