3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione

C18H12O7 — CID 87286986

IUPAC3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione
SMILESO=C1OC(=O)C(O)(C(=O)c2ccccc2)C1(O)C(=O)c1ccccc1
InChIInChI=1S/C18H12O7/c19-13(11-7-3-1-4-8-11)17(23)15(21)25-16(22)18(17,24)14(20)12-9-5-2-6-10-12/h1-10,23-24H
InChIKeyVZRYBASZQOAJKO-UHFFFAOYSA-N
MW340.29 g/mol
LogP0.30
Rot. Bonds4

About 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione

3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione (PubChem CID 87286986) has the molecular formula C18H12O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione.

Molecular Properties

Compound Name3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione
PubChem CID87286986
Molecular FormulaC18H12O7
Molecular Weight340.29 g/mol
Exact Mass340.06
IUPAC Name3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione
SMILESO=C1OC(=O)C(O)(C(=O)c2ccccc2)C1(O)C(=O)c1ccccc1
InChIInChI=1S/C18H12O7/c19-13(11-7-3-1-4-8-11)17(23)15(21)25-16(22)18(17,24)14(20)12-9-5-2-6-10-12/h1-10,23-24H
InChIKeyVZRYBASZQOAJKO-UHFFFAOYSA-N
XLogP0.30
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione?
The IUPAC name of 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione (CID 87286986) is 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione.
What is the SMILES notation for 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione?
The canonical SMILES for 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione is O=C1OC(=O)C(O)(C(=O)c2ccccc2)C1(O)C(=O)c1ccccc1.
What is the InChIKey of 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione?
The InChIKey is VZRYBASZQOAJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O7/c19-13(11-7-3-1-4-8-11)17(23)15(21)25-16(22)18(17,24)14(20)12-9-5-2-6-10-12/h1-10,23-24H.
What are the key properties of 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione?
3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione has a molecular weight of 340.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibenzoyl-3,4-dihydroxyoxolane-2,5-dione is sourced from PubChem (CID 87286986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).