(1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C9H6O5 — CID 54610979

IUPAC(1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2OC1=O
InChIInChI=1S/C9H6O5/c10-7-3-1-2-4(13-7)6-5(3)8(11)14-9(6)12/h1-6H/t3-,4+,5+,6-/m1/s1
InChIKeyZVBXEFYMEYABQW-DPYQTVNSSA-N
MW194.14 g/mol
LogP-0.59
Rot. Bonds

About (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 54610979) has the molecular formula C9H6O5 and a molecular weight of 194.14 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID54610979
Molecular FormulaC9H6O5
Molecular Weight194.14 g/mol
Exact Mass194.02
IUPAC Name(1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2OC1=O
InChIInChI=1S/C9H6O5/c10-7-3-1-2-4(13-7)6-5(3)8(11)14-9(6)12/h1-6H/t3-,4+,5+,6-/m1/s1
InChIKeyZVBXEFYMEYABQW-DPYQTVNSSA-N
XLogP-0.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 54610979) is (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2OC1=O.
What is the InChIKey of (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is ZVBXEFYMEYABQW-DPYQTVNSSA-N. The full InChI is InChI=1S/C9H6O5/c10-7-3-1-2-4(13-7)6-5(3)8(11)14-9(6)12/h1-6H/t3-,4+,5+,6-/m1/s1.
What are the key properties of (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 194.14 g/mol, XLogP of -0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 54610979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).