(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione

C12H12O3 — CID 87612264

IUPAC(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
SMILESO=C1OC(=O)C2C3C=CC(C/C=C\C3)C12
InChIInChI=1S/C12H12O3/c13-11-9-7-3-1-2-4-8(6-5-7)10(9)12(14)15-11/h1-2,5-10H,3-4H2/b2-1-
InChIKeyPVVCFOWVCZZSMN-UPHRSURJSA-N
MW204.22 g/mol
LogP1.45
Rot. Bonds

About (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione

(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione (PubChem CID 87612264) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
PubChem CID87612264
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
SMILESO=C1OC(=O)C2C3C=CC(C/C=C\C3)C12
InChIInChI=1S/C12H12O3/c13-11-9-7-3-1-2-4-8(6-5-7)10(9)12(14)15-11/h1-2,5-10H,3-4H2/b2-1-
InChIKeyPVVCFOWVCZZSMN-UPHRSURJSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.45
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 (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione?
The IUPAC name of (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione (CID 87612264) is (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione is O=C1OC(=O)C2C3C=CC(C/C=C\C3)C12.
What is the InChIKey of (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione?
The InChIKey is PVVCFOWVCZZSMN-UPHRSURJSA-N. The full InChI is InChI=1S/C12H12O3/c13-11-9-7-3-1-2-4-8(6-5-7)10(9)12(14)15-11/h1-2,5-10H,3-4H2/b2-1-.
What are the key properties of (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione?
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione has a molecular weight of 204.22 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 87612264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).