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

C16H17FO3 — CID 74667307

IUPAC3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1C(O)CCC2C(=O)C(c3ccccc3F)=COC21
InChIInChI=1S/C16H17FO3/c1-9-14(18)7-6-11-15(19)12(8-20-16(9)11)10-4-2-3-5-13(10)17/h2-5,8-9,11,14,16,18H,6-7H2,1H3
InChIKeyKTTKVQNZVOEPBM-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.54
Rot. Bonds1

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

3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 74667307) has the molecular formula C16H17FO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID74667307
Molecular FormulaC16H17FO3
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1C(O)CCC2C(=O)C(c3ccccc3F)=COC21
InChIInChI=1S/C16H17FO3/c1-9-14(18)7-6-11-15(19)12(8-20-16(9)11)10-4-2-3-5-13(10)17/h2-5,8-9,11,14,16,18H,6-7H2,1H3
InChIKeyKTTKVQNZVOEPBM-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.54
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-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 74667307) is 3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC1C(O)CCC2C(=O)C(c3ccccc3F)=COC21.
What is the InChIKey of 3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is KTTKVQNZVOEPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3/c1-9-14(18)7-6-11-15(19)12(8-20-16(9)11)10-4-2-3-5-13(10)17/h2-5,8-9,11,14,16,18H,6-7H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2-fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 276.31 g/mol, XLogP of 2.54, 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-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 74667307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).