9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione

C19H16O3 — CID 4147646

IUPAC9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione
SMILESO=C1OC(=O)C2C1c1c(ccc3ccccc13)C1CCCC12
InChIInChI=1S/C19H16O3/c20-18-16-13-7-3-6-12(13)14-9-8-10-4-1-2-5-11(10)15(14)17(16)19(21)22-18/h1-2,4-5,8-9,12-13,16-17H,3,6-7H2
InChIKeyDXIAVWZLTQRAIV-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.52
Rot. Bonds

About 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione

9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione (PubChem CID 4147646) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione.

Molecular Properties

Compound Name9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione
PubChem CID4147646
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione
SMILESO=C1OC(=O)C2C1c1c(ccc3ccccc13)C1CCCC12
InChIInChI=1S/C19H16O3/c20-18-16-13-7-3-6-12(13)14-9-8-10-4-1-2-5-11(10)15(14)17(16)19(21)22-18/h1-2,4-5,8-9,12-13,16-17H,3,6-7H2
InChIKeyDXIAVWZLTQRAIV-UHFFFAOYSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione?
The IUPAC name of 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione (CID 4147646) is 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione.
What is the SMILES notation for 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione?
The canonical SMILES for 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione is O=C1OC(=O)C2C1c1c(ccc3ccccc13)C1CCCC12.
What is the InChIKey of 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione?
The InChIKey is DXIAVWZLTQRAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c20-18-16-13-7-3-6-12(13)14-9-8-10-4-1-2-5-11(10)15(14)17(16)19(21)22-18/h1-2,4-5,8-9,12-13,16-17H,3,6-7H2.
What are the key properties of 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione?
9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione has a molecular weight of 292.33 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione is sourced from PubChem (CID 4147646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).