5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one

C14H15FO2 — CID 68914513

IUPAC5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESO=C1CC2CC(O)(c3ccc(F)cc3)CC2C1
InChIInChI=1S/C14H15FO2/c15-12-3-1-11(2-4-12)14(17)7-9-5-13(16)6-10(9)8-14/h1-4,9-10,17H,5-8H2
InChIKeyCRRWOTLWMJOJKM-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.40
Rot. Bonds1

About 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one

5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 68914513) has the molecular formula C14H15FO2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID68914513
Molecular FormulaC14H15FO2
Molecular Weight234.27 g/mol
Exact Mass234.11
IUPAC Name5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESO=C1CC2CC(O)(c3ccc(F)cc3)CC2C1
InChIInChI=1S/C14H15FO2/c15-12-3-1-11(2-4-12)14(17)7-9-5-13(16)6-10(9)8-14/h1-4,9-10,17H,5-8H2
InChIKeyCRRWOTLWMJOJKM-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one (CID 68914513) is 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one is O=C1CC2CC(O)(c3ccc(F)cc3)CC2C1.
What is the InChIKey of 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is CRRWOTLWMJOJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO2/c15-12-3-1-11(2-4-12)14(17)7-9-5-13(16)6-10(9)8-14/h1-4,9-10,17H,5-8H2.
What are the key properties of 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 234.27 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-5-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 68914513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).