3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C15H15FO3 — CID 78389717

IUPAC3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2F)=COC2CC(O)CCC12
InChIInChI=1S/C15H15FO3/c16-13-4-2-1-3-10(13)12-8-19-14-7-9(17)5-6-11(14)15(12)18/h1-4,8-9,11,14,17H,5-7H2
InChIKeyQTIMTPOUDLXGQC-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.30
Rot. Bonds1

About 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78389717) has the molecular formula C15H15FO3 and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78389717
Molecular FormulaC15H15FO3
Molecular Weight262.28 g/mol
Exact Mass262.10
IUPAC Name3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2F)=COC2CC(O)CCC12
InChIInChI=1S/C15H15FO3/c16-13-4-2-1-3-10(13)12-8-19-14-7-9(17)5-6-11(14)15(12)18/h1-4,8-9,11,14,17H,5-7H2
InChIKeyQTIMTPOUDLXGQC-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78389717) is 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2F)=COC2CC(O)CCC12.
What is the InChIKey of 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is QTIMTPOUDLXGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3/c16-13-4-2-1-3-10(13)12-8-19-14-7-9(17)5-6-11(14)15(12)18/h1-4,8-9,11,14,17H,5-7H2.
What are the key properties of 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 262.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78389717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).