2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one

C9H8O3 — CID 175890275

IUPAC2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one
SMILESO=C1OC2OCCC3C1=CC=C23
InChIInChI=1S/C9H8O3/c10-8-6-1-2-7-5(6)3-4-11-9(7)12-8/h1-2,5,9H,3-4H2
InChIKeyPKZJIYOPZIBRMW-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.77
Rot. Bonds

About 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one

2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one (PubChem CID 175890275) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one.

Molecular Properties

Compound Name2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one
PubChem CID175890275
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one
SMILESO=C1OC2OCCC3C1=CC=C23
InChIInChI=1S/C9H8O3/c10-8-6-1-2-7-5(6)3-4-11-9(7)12-8/h1-2,5,9H,3-4H2
InChIKeyPKZJIYOPZIBRMW-UHFFFAOYSA-N
XLogP0.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one?
The IUPAC name of 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one (CID 175890275) is 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one.
What is the SMILES notation for 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one?
The canonical SMILES for 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one is O=C1OC2OCCC3C1=CC=C23.
What is the InChIKey of 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one?
The InChIKey is PKZJIYOPZIBRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-6-1-2-7-5(6)3-4-11-9(7)12-8/h1-2,5,9H,3-4H2.
What are the key properties of 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one?
2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one has a molecular weight of 164.16 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one is sourced from PubChem (CID 175890275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).