3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C16H19FO2 — CID 21035797

IUPAC3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC1CCC2C(C)C(c3ccc(F)cc3)OC(=O)C12
InChIInChI=1S/C16H19FO2/c1-9-3-8-13-10(2)15(19-16(18)14(9)13)11-4-6-12(17)7-5-11/h4-7,9-10,13-15H,3,8H2,1-2H3
InChIKeyYRCITIMTMOHRDV-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.72
Rot. Bonds1

About 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 21035797) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID21035797
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC1CCC2C(C)C(c3ccc(F)cc3)OC(=O)C12
InChIInChI=1S/C16H19FO2/c1-9-3-8-13-10(2)15(19-16(18)14(9)13)11-4-6-12(17)7-5-11/h4-7,9-10,13-15H,3,8H2,1-2H3
InChIKeyYRCITIMTMOHRDV-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 21035797) is 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is CC1CCC2C(C)C(c3ccc(F)cc3)OC(=O)C12.
What is the InChIKey of 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is YRCITIMTMOHRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2/c1-9-3-8-13-10(2)15(19-16(18)14(9)13)11-4-6-12(17)7-5-11/h4-7,9-10,13-15H,3,8H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 262.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 21035797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).