4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one

C21H35FO3 — CID 142628536

IUPAC4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one
SMILESCCCCC(F)C(=O)CCC1C(OC2CCCCO2)CC2CCCC21
InChIInChI=1S/C21H35FO3/c1-2-3-9-18(22)19(23)12-11-17-16-8-6-7-15(16)14-20(17)25-21-10-4-5-13-24-21/h15-18,20-21H,2-14H2,1H3
InChIKeyBPYPRJGKELFMLR-UHFFFAOYSA-N
MW354.51 g/mol
LogP5.21
Rot. Bonds9

About 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one

4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one (PubChem CID 142628536) has the molecular formula C21H35FO3 and a molecular weight of 354.51 g/mol. Its IUPAC name is 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one.

Molecular Properties

Compound Name4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one
PubChem CID142628536
Molecular FormulaC21H35FO3
Molecular Weight354.51 g/mol
Exact Mass354.26
IUPAC Name4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one
SMILESCCCCC(F)C(=O)CCC1C(OC2CCCCO2)CC2CCCC21
InChIInChI=1S/C21H35FO3/c1-2-3-9-18(22)19(23)12-11-17-16-8-6-7-15(16)14-20(17)25-21-10-4-5-13-24-21/h15-18,20-21H,2-14H2,1H3
InChIKeyBPYPRJGKELFMLR-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one?
The IUPAC name of 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one (CID 142628536) is 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one.
What is the SMILES notation for 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one?
The canonical SMILES for 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one is CCCCC(F)C(=O)CCC1C(OC2CCCCO2)CC2CCCC21.
What is the InChIKey of 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one?
The InChIKey is BPYPRJGKELFMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO3/c1-2-3-9-18(22)19(23)12-11-17-16-8-6-7-15(16)14-20(17)25-21-10-4-5-13-24-21/h15-18,20-21H,2-14H2,1H3.
What are the key properties of 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one?
4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one has a molecular weight of 354.51 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[2-(oxan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octan-3-one is sourced from PubChem (CID 142628536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).