(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C11H12O3 — CID 98095262

IUPAC(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC1[C@@H]2C=C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C11H12O3/c1-2-5-6-3-4-7(5)9-8(6)10(12)14-11(9)13/h3-9H,2H2,1H3/t5?,6-,7-,8-,9+/m0/s1
InChIKeyXJRRWFVGXWTFPS-BQNZPOLKSA-N
MW192.21 g/mol
LogP1.14
Rot. Bonds1

About (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98095262) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98095262
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC1[C@@H]2C=C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C11H12O3/c1-2-5-6-3-4-7(5)9-8(6)10(12)14-11(9)13/h3-9H,2H2,1H3/t5?,6-,7-,8-,9+/m0/s1
InChIKeyXJRRWFVGXWTFPS-BQNZPOLKSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.14
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 (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98095262) is (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC1[C@@H]2C=C[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XJRRWFVGXWTFPS-BQNZPOLKSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-5-6-3-4-7(5)9-8(6)10(12)14-11(9)13/h3-9H,2H2,1H3/t5?,6-,7-,8-,9+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98095262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).