2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid

C11H10O5 — CID 87492042

IUPAC2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
SMILESO=C(O)C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1
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)/t5-,6+,8+,11+/m0/s1
InChIKeyAYQUZZFBHRSOKG-YKNIRZDTSA-N
MW222.20 g/mol
LogP0.35
Rot. Bonds2

About 2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid

2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid (PubChem CID 87492042) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
PubChem CID87492042
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
SMILESO=C(O)C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1
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)/t5-,6+,8+,11+/m0/s1
InChIKeyAYQUZZFBHRSOKG-YKNIRZDTSA-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-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid?
The IUPAC name of 2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid (CID 87492042) is 2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid?
The canonical SMILES for 2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid is O=C(O)C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of 2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid?
The InChIKey is AYQUZZFBHRSOKG-YKNIRZDTSA-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)/t5-,6+,8+,11+/m0/s1.
What are the key properties of 2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid?
2-[(1S,2R,6S,7R)-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-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid is sourced from PubChem (CID 87492042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).