4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione

C14H14O3 — CID 101490338

IUPAC4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione
SMILESO=C1OC(=O)c2c1ccc1c2CCCCCC1
InChIInChI=1S/C14H14O3/c15-13-11-8-7-9-5-3-1-2-4-6-10(9)12(11)14(16)17-13/h7-8H,1-6H2
InChIKeyJNFZTJROLMPCGM-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.66
Rot. Bonds

About 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione

4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione (PubChem CID 101490338) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione.

Molecular Properties

Compound Name4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione
PubChem CID101490338
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione
SMILESO=C1OC(=O)c2c1ccc1c2CCCCCC1
InChIInChI=1S/C14H14O3/c15-13-11-8-7-9-5-3-1-2-4-6-10(9)12(11)14(16)17-13/h7-8H,1-6H2
InChIKeyJNFZTJROLMPCGM-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.66
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 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione?
The IUPAC name of 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione (CID 101490338) is 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione.
What is the SMILES notation for 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione?
The canonical SMILES for 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione is O=C1OC(=O)c2c1ccc1c2CCCCCC1.
What is the InChIKey of 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione?
The InChIKey is JNFZTJROLMPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c15-13-11-8-7-9-5-3-1-2-4-6-10(9)12(11)14(16)17-13/h7-8H,1-6H2.
What are the key properties of 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione?
4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione has a molecular weight of 230.26 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione is sourced from PubChem (CID 101490338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).