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

C10H4O5 — CID 126487497

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C10H4O5/c1-2-6(11)14-8-5-3-4-7(13-5)9(8)15-10(4)12/h2-3H,1H2
InChIKeyUDNCHVHWGMCTQL-UHFFFAOYSA-N
MW204.14 g/mol
LogP1.49
Rot. Bonds2

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

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate (PubChem CID 126487497) has the molecular formula C10H4O5 and a molecular weight of 204.14 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate
PubChem CID126487497
Molecular FormulaC10H4O5
Molecular Weight204.14 g/mol
Exact Mass204.01
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C10H4O5/c1-2-6(11)14-8-5-3-4-7(13-5)9(8)15-10(4)12/h2-3H,1H2
InChIKeyUDNCHVHWGMCTQL-UHFFFAOYSA-N
XLogP1.49
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.14
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate (CID 126487497) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate is C=CC(=O)Oc1c2c3oc1cc3C(=O)O2.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate?
The InChIKey is UDNCHVHWGMCTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4O5/c1-2-6(11)14-8-5-3-4-7(13-5)9(8)15-10(4)12/h2-3H,1H2.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate has a molecular weight of 204.14 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate is sourced from PubChem (CID 126487497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).