(3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one

C8H10F2O — CID 125041568

IUPAC(3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESO=C1C[C@@H]2CC(F)(F)C[C@H]2C1
InChIInChI=1S/C8H10F2O/c9-8(10)3-5-1-7(11)2-6(5)4-8/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyXLXHKWUHWJMLKF-PHDIDXHHSA-N
MW160.16 g/mol
LogP2.01
Rot. Bonds

About (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one

(3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 125041568) has the molecular formula C8H10F2O and a molecular weight of 160.16 g/mol. Its IUPAC name is (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID125041568
Molecular FormulaC8H10F2O
Molecular Weight160.16 g/mol
Exact Mass160.07
IUPAC Name(3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESO=C1C[C@@H]2CC(F)(F)C[C@H]2C1
InChIInChI=1S/C8H10F2O/c9-8(10)3-5-1-7(11)2-6(5)4-8/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyXLXHKWUHWJMLKF-PHDIDXHHSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.16
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one (CID 125041568) is (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one is O=C1C[C@@H]2CC(F)(F)C[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is XLXHKWUHWJMLKF-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H10F2O/c9-8(10)3-5-1-7(11)2-6(5)4-8/h5-6H,1-4H2/t5-,6-/m1/s1.
What are the key properties of (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one?
(3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 160.16 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 125041568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).