9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one

C15H16F2O2 — CID 74111180

IUPAC9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
SMILESCC1OC(=O)C2(F)C3CC(C4C5C=CC(C5)C43)C12F
InChIInChI=1S/C15H16F2O2/c1-6-14(16)9-5-10(15(14,17)13(18)19-6)12-8-3-2-7(4-8)11(9)12/h2-3,6-12H,4-5H2,1H3
InChIKeyYPOOIGZHLIMMNN-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.44
Rot. Bonds

About 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one

9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one (PubChem CID 74111180) has the molecular formula C15H16F2O2 and a molecular weight of 266.29 g/mol. Its IUPAC name is 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one.

Molecular Properties

Compound Name9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
PubChem CID74111180
Molecular FormulaC15H16F2O2
Molecular Weight266.29 g/mol
Exact Mass266.11
IUPAC Name9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
SMILESCC1OC(=O)C2(F)C3CC(C4C5C=CC(C5)C43)C12F
InChIInChI=1S/C15H16F2O2/c1-6-14(16)9-5-10(15(14,17)13(18)19-6)12-8-3-2-7(4-8)11(9)12/h2-3,6-12H,4-5H2,1H3
InChIKeyYPOOIGZHLIMMNN-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The IUPAC name of 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one (CID 74111180) is 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one.
What is the SMILES notation for 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The canonical SMILES for 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one is CC1OC(=O)C2(F)C3CC(C4C5C=CC(C5)C43)C12F.
What is the InChIKey of 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The InChIKey is YPOOIGZHLIMMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O2/c1-6-14(16)9-5-10(15(14,17)13(18)19-6)12-8-3-2-7(4-8)11(9)12/h2-3,6-12H,4-5H2,1H3.
What are the key properties of 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one has a molecular weight of 266.29 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-difluoro-12-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one is sourced from PubChem (CID 74111180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).