3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione

C13H8O5 — CID 87723094

IUPAC3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione
SMILESO=C1OC(=O)C(c2ccccc2)=C1C1=CCOO1
InChIInChI=1S/C13H8O5/c14-12-10(8-4-2-1-3-5-8)11(13(15)17-12)9-6-7-16-18-9/h1-6H,7H2
InChIKeySEWARDXULMHPDH-UHFFFAOYSA-N
MW244.20 g/mol
LogP1.37
Rot. Bonds2

About 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione

3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione (PubChem CID 87723094) has the molecular formula C13H8O5 and a molecular weight of 244.20 g/mol. Its IUPAC name is 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione.

Molecular Properties

Compound Name3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione
PubChem CID87723094
Molecular FormulaC13H8O5
Molecular Weight244.20 g/mol
Exact Mass244.04
IUPAC Name3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione
SMILESO=C1OC(=O)C(c2ccccc2)=C1C1=CCOO1
InChIInChI=1S/C13H8O5/c14-12-10(8-4-2-1-3-5-8)11(13(15)17-12)9-6-7-16-18-9/h1-6H,7H2
InChIKeySEWARDXULMHPDH-UHFFFAOYSA-N
XLogP1.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione?
The IUPAC name of 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione (CID 87723094) is 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione.
What is the SMILES notation for 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione?
The canonical SMILES for 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione is O=C1OC(=O)C(c2ccccc2)=C1C1=CCOO1.
What is the InChIKey of 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione?
The InChIKey is SEWARDXULMHPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O5/c14-12-10(8-4-2-1-3-5-8)11(13(15)17-12)9-6-7-16-18-9/h1-6H,7H2.
What are the key properties of 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione?
3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione has a molecular weight of 244.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-dioxol-5-yl)-4-phenylfuran-2,5-dione is sourced from PubChem (CID 87723094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).