(1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C11H12O4 — CID 139190387

IUPAC(1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H12O4/c1-14-11-4-2-6(3-5-11)7-8(11)10(13)15-9(7)12/h2,4,6-8H,3,5H2,1H3/t6-,7-,8+,11-/m0/s1
InChIKeyWAYONHOZNQHAKW-SDCKUUTBSA-N
MW208.21 g/mol
LogP0.67
Rot. Bonds1

About (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 139190387) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID139190387
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H12O4/c1-14-11-4-2-6(3-5-11)7-8(11)10(13)15-9(7)12/h2,4,6-8H,3,5H2,1H3/t6-,7-,8+,11-/m0/s1
InChIKeyWAYONHOZNQHAKW-SDCKUUTBSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 139190387) is (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is WAYONHOZNQHAKW-SDCKUUTBSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-11-4-2-6(3-5-11)7-8(11)10(13)15-9(7)12/h2,4,6-8H,3,5H2,1H3/t6-,7-,8+,11-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 208.21 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-1-methoxy-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 139190387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).