5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

C16H14O6 — CID 89327478

IUPAC5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3C3=C2CCC=C3)C(=O)O1
InChIInChI=1S/C16H14O6/c17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9/h2,4,9-11,13H,1,3,5-6H2
InChIKeyFPXDWYFQPMFRBT-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.06
Rot. Bonds1

About 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 89327478) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID89327478
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3C3=C2CCC=C3)C(=O)O1
InChIInChI=1S/C16H14O6/c17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9/h2,4,9-11,13H,1,3,5-6H2
InChIKeyFPXDWYFQPMFRBT-UHFFFAOYSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione (CID 89327478) is 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3C3=C2CCC=C3)C(=O)O1.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is FPXDWYFQPMFRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9/h2,4,9-11,13H,1,3,5-6H2.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 302.28 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxooxolan-3-yl)-3a,4,5,6,7,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 89327478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).