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

C8H6O4 — CID 3006651

IUPAC(1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5+,6-
InChIKeyQQYNRBAAQFZCLF-GUCUJZIJSA-N
MW166.13 g/mol
LogP-0.36
Rot. Bonds

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

(1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3006651) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3006651
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name(1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5+,6-
InChIKeyQQYNRBAAQFZCLF-GUCUJZIJSA-N
XLogP-0.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.36
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,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-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,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3006651) is (1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QQYNRBAAQFZCLF-GUCUJZIJSA-N. The full InChI is InChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5+,6-.
What are the key properties of (1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 166.13 g/mol, XLogP of -0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3006651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).