3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione

C14H8O4 — CID 54410730

IUPAC3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione
SMILESO=C1Oc2cccc(c2)OC(=O)c2ccc1cc2
InChIInChI=1S/C14H8O4/c15-13-9-4-6-10(7-5-9)14(16)18-12-3-1-2-11(8-12)17-13/h1-8H
InChIKeyVTXUGHWRBWRSDI-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.44
Rot. Bonds

About 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione

3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione (PubChem CID 54410730) has the molecular formula C14H8O4 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione.

Molecular Properties

Compound Name3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione
PubChem CID54410730
Molecular FormulaC14H8O4
Molecular Weight240.21 g/mol
Exact Mass240.04
IUPAC Name3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione
SMILESO=C1Oc2cccc(c2)OC(=O)c2ccc1cc2
InChIInChI=1S/C14H8O4/c15-13-9-4-6-10(7-5-9)14(16)18-12-3-1-2-11(8-12)17-13/h1-8H
InChIKeyVTXUGHWRBWRSDI-UHFFFAOYSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione?
The IUPAC name of 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione (CID 54410730) is 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione.
What is the SMILES notation for 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione?
The canonical SMILES for 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione is O=C1Oc2cccc(c2)OC(=O)c2ccc1cc2.
What is the InChIKey of 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione?
The InChIKey is VTXUGHWRBWRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4/c15-13-9-4-6-10(7-5-9)14(16)18-12-3-1-2-11(8-12)17-13/h1-8H.
What are the key properties of 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione?
3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione has a molecular weight of 240.21 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxatricyclo[9.2.2.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-2,10-dione is sourced from PubChem (CID 54410730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).