(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate

C11H12O5 — CID 22168890

IUPAC(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC2OC1C1C(=O)OCC21
InChIInChI=1S/C11H12O5/c1-2-8(12)15-7-3-6-5-4-14-11(13)9(5)10(7)16-6/h2,5-7,9-10H,1,3-4H2
InChIKeyXOORWNOWLATDTJ-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.04
Rot. Bonds2

About (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate

(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate (PubChem CID 22168890) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
PubChem CID22168890
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC2OC1C1C(=O)OCC21
InChIInChI=1S/C11H12O5/c1-2-8(12)15-7-3-6-5-4-14-11(13)9(5)10(7)16-6/h2,5-7,9-10H,1,3-4H2
InChIKeyXOORWNOWLATDTJ-UHFFFAOYSA-N
XLogP0.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate?
The IUPAC name of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate (CID 22168890) is (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate.
What is the SMILES notation for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate?
The canonical SMILES for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate is C=CC(=O)OC1CC2OC1C1C(=O)OCC21.
What is the InChIKey of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate?
The InChIKey is XOORWNOWLATDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-8(12)15-7-3-6-5-4-14-11(13)9(5)10(7)16-6/h2,5-7,9-10H,1,3-4H2.
What are the key properties of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate?
(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate has a molecular weight of 224.21 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate is sourced from PubChem (CID 22168890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).