5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one

C9H11FO2 — CID 174059502

IUPAC5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one
SMILESO=C1CC2C(F)=CCCC2CO1
InChIInChI=1S/C9H11FO2/c10-8-3-1-2-6-5-12-9(11)4-7(6)8/h3,6-7H,1-2,4-5H2
InChIKeyYVVGSMTZARBCJE-UHFFFAOYSA-N
MW170.18 g/mol
LogP1.81
Rot. Bonds

About 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one

5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one (PubChem CID 174059502) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one.

Molecular Properties

Compound Name5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one
PubChem CID174059502
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one
SMILESO=C1CC2C(F)=CCCC2CO1
InChIInChI=1S/C9H11FO2/c10-8-3-1-2-6-5-12-9(11)4-7(6)8/h3,6-7H,1-2,4-5H2
InChIKeyYVVGSMTZARBCJE-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one?
The IUPAC name of 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one (CID 174059502) is 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one.
What is the SMILES notation for 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one?
The canonical SMILES for 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one is O=C1CC2C(F)=CCCC2CO1.
What is the InChIKey of 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one?
The InChIKey is YVVGSMTZARBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c10-8-3-1-2-6-5-12-9(11)4-7(6)8/h3,6-7H,1-2,4-5H2.
What are the key properties of 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one?
5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one has a molecular weight of 170.18 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one is sourced from PubChem (CID 174059502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).