6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one

C9H11FO2 — CID 71650724

IUPAC6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C=COC2CCC(F)CC12
InChIInChI=1S/C9H11FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h3-4,6-7,9H,1-2,5H2
InChIKeyVTPMHNHITWAQKY-UHFFFAOYSA-N
MW170.18 g/mol
LogP1.61
Rot. Bonds

About 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one

6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 71650724) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID71650724
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C=COC2CCC(F)CC12
InChIInChI=1S/C9H11FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h3-4,6-7,9H,1-2,5H2
InChIKeyVTPMHNHITWAQKY-UHFFFAOYSA-N
XLogP1.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 71650724) is 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C=COC2CCC(F)CC12.
What is the InChIKey of 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is VTPMHNHITWAQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h3-4,6-7,9H,1-2,5H2.
What are the key properties of 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one?
6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 170.18 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 71650724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).