12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one

C11H10O2 — CID 14906868

IUPAC12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one
SMILESO=C1C2C3C=CC(O3)C1C1C=CC12
InChIInChI=1S/C11H10O2/c12-11-9-5-1-2-6(5)10(11)8-4-3-7(9)13-8/h1-10H
InChIKeyIDKGLJZPZRHUFX-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.94
Rot. Bonds

About 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one

12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one (PubChem CID 14906868) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one.

Molecular Properties

Compound Name12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one
PubChem CID14906868
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one
SMILESO=C1C2C3C=CC(O3)C1C1C=CC12
InChIInChI=1S/C11H10O2/c12-11-9-5-1-2-6(5)10(11)8-4-3-7(9)13-8/h1-10H
InChIKeyIDKGLJZPZRHUFX-UHFFFAOYSA-N
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one?
The IUPAC name of 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one (CID 14906868) is 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one.
What is the SMILES notation for 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one?
The canonical SMILES for 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one is O=C1C2C3C=CC(O3)C1C1C=CC12.
What is the InChIKey of 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one?
The InChIKey is IDKGLJZPZRHUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c12-11-9-5-1-2-6(5)10(11)8-4-3-7(9)13-8/h1-10H.
What are the key properties of 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one?
12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one has a molecular weight of 174.20 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxatetracyclo[4.4.1.12,5.07,10]dodeca-3,8-dien-11-one is sourced from PubChem (CID 14906868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).