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

C11H10O5 — CID 23264691

IUPAC[(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate
SMILESCC(=O)OC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H10O5/c1-4(12)15-7-3-5-2-6(7)9-8(5)10(13)16-11(9)14/h3,5-6,8-9H,2H2,1H3/t5-,6+,8+,9-/m0/s1
InChIKeyDXTJIPZSMFCJKJ-LWIVVEGESA-N
MW222.20 g/mol
LogP0.40
Rot. Bonds1

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

[(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate (PubChem CID 23264691) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate
PubChem CID23264691
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name[(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate
SMILESCC(=O)OC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H10O5/c1-4(12)15-7-3-5-2-6(7)9-8(5)10(13)16-11(9)14/h3,5-6,8-9H,2H2,1H3/t5-,6+,8+,9-/m0/s1
InChIKeyDXTJIPZSMFCJKJ-LWIVVEGESA-N
XLogP0.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate?
The IUPAC name of [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate (CID 23264691) is [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate.
What is the SMILES notation for [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate?
The canonical SMILES for [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate is CC(=O)OC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate?
The InChIKey is DXTJIPZSMFCJKJ-LWIVVEGESA-N. The full InChI is InChI=1S/C11H10O5/c1-4(12)15-7-3-5-2-6(7)9-8(5)10(13)16-11(9)14/h3,5-6,8-9H,2H2,1H3/t5-,6+,8+,9-/m0/s1.
What are the key properties of [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate?
[(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate has a molecular weight of 222.20 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] acetate is sourced from PubChem (CID 23264691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).