(1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C9H8O3 — CID 58061546

IUPAC(1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C9H8O3/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h1-2,6-9H,3H2/t6-,7+,8+,9-
InChIKeyMOVSEOQLZFRDER-OJOKCITNSA-N
MW164.16 g/mol
LogP0.10
Rot. Bonds

About (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 58061546) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID58061546
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C9H8O3/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h1-2,6-9H,3H2/t6-,7+,8+,9-
InChIKeyMOVSEOQLZFRDER-OJOKCITNSA-N
XLogP0.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 58061546) is (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MOVSEOQLZFRDER-OJOKCITNSA-N. The full InChI is InChI=1S/C9H8O3/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h1-2,6-9H,3H2/t6-,7+,8+,9-.
What are the key properties of (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 164.16 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 58061546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).