14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione

C14H14F2O3 — CID 102125707

IUPAC14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
SMILESO=C1OC(=O)C23C4CCC(C4F)C12C1CCC3C1F
InChIInChI=1S/C14H14F2O3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2
InChIKeyIWVWEMLZJWSJSD-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.80
Rot. Bonds

About 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione

14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione (PubChem CID 102125707) has the molecular formula C14H14F2O3 and a molecular weight of 268.26 g/mol. Its IUPAC name is 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione.

Molecular Properties

Compound Name14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
PubChem CID102125707
Molecular FormulaC14H14F2O3
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
SMILESO=C1OC(=O)C23C4CCC(C4F)C12C1CCC3C1F
InChIInChI=1S/C14H14F2O3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2
InChIKeyIWVWEMLZJWSJSD-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.80
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 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The IUPAC name of 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione (CID 102125707) is 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione.
What is the SMILES notation for 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The canonical SMILES for 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione is O=C1OC(=O)C23C4CCC(C4F)C12C1CCC3C1F.
What is the InChIKey of 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The InChIKey is IWVWEMLZJWSJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2.
What are the key properties of 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione has a molecular weight of 268.26 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-difluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione is sourced from PubChem (CID 102125707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).