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

C8H6O4 — CID 122583441

IUPAC(1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
SMILESO=C1OC(=O)C2=C1[C@@H]1CO[C@H]2C1
InChIInChI=1S/C8H6O4/c9-7-5-3-1-4(11-2-3)6(5)8(10)12-7/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyMGJJJBQZKLWWQA-IMJSIDKUSA-N
MW166.13 g/mol
LogP-0.21
Rot. Bonds

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

(1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione (PubChem CID 122583441) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
PubChem CID122583441
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name(1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
SMILESO=C1OC(=O)C2=C1[C@@H]1CO[C@H]2C1
InChIInChI=1S/C8H6O4/c9-7-5-3-1-4(11-2-3)6(5)8(10)12-7/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyMGJJJBQZKLWWQA-IMJSIDKUSA-N
XLogP-0.21
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 ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The IUPAC name of (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione (CID 122583441) is (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione is O=C1OC(=O)C2=C1[C@@H]1CO[C@H]2C1.
What is the InChIKey of (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The InChIKey is MGJJJBQZKLWWQA-IMJSIDKUSA-N. The full InChI is InChI=1S/C8H6O4/c9-7-5-3-1-4(11-2-3)6(5)8(10)12-7/h3-4H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
(1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione has a molecular weight of 166.13 g/mol, XLogP of -0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione is sourced from PubChem (CID 122583441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).