2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid

C11H10O5 — CID 17186043

IUPAC2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid
SMILESO=C(O)CC12C(=O)OC(=O)C1C1C=CC2C1
InChIInChI=1S/C11H10O5/c12-7(13)4-11-6-2-1-5(3-6)8(11)9(14)16-10(11)15/h1-2,5-6,8H,3-4H2,(H,12,13)
InChIKeyAYQUZZFBHRSOKG-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.35
Rot. Bonds2

About 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid

2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid (PubChem CID 17186043) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid
PubChem CID17186043
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid
SMILESO=C(O)CC12C(=O)OC(=O)C1C1C=CC2C1
InChIInChI=1S/C11H10O5/c12-7(13)4-11-6-2-1-5(3-6)8(11)9(14)16-10(11)15/h1-2,5-6,8H,3-4H2,(H,12,13)
InChIKeyAYQUZZFBHRSOKG-UHFFFAOYSA-N
XLogP0.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid?
The IUPAC name of 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid (CID 17186043) is 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid?
The canonical SMILES for 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid is O=C(O)CC12C(=O)OC(=O)C1C1C=CC2C1.
What is the InChIKey of 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid?
The InChIKey is AYQUZZFBHRSOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-7(13)4-11-6-2-1-5(3-6)8(11)9(14)16-10(11)15/h1-2,5-6,8H,3-4H2,(H,12,13).
What are the key properties of 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid?
2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid has a molecular weight of 222.20 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl)acetic acid is sourced from PubChem (CID 17186043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).