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

C9H12F2O3 — CID 150887798

IUPAC3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESO=C1CC2CC(O)C(CO)C2C1(F)F
InChIInChI=1S/C9H12F2O3/c10-9(11)7(14)2-4-1-6(13)5(3-12)8(4)9/h4-6,8,12-13H,1-3H2
InChIKeyKXJXAEUHRZIOTD-UHFFFAOYSA-N
MW206.19 g/mol
LogP0.20
Rot. Bonds1

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

3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one (PubChem CID 150887798) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one
PubChem CID150887798
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESO=C1CC2CC(O)C(CO)C2C1(F)F
InChIInChI=1S/C9H12F2O3/c10-9(11)7(14)2-4-1-6(13)5(3-12)8(4)9/h4-6,8,12-13H,1-3H2
InChIKeyKXJXAEUHRZIOTD-UHFFFAOYSA-N
XLogP0.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The IUPAC name of 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one (CID 150887798) is 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The canonical SMILES for 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one is O=C1CC2CC(O)C(CO)C2C1(F)F.
What is the InChIKey of 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The InChIKey is KXJXAEUHRZIOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c10-9(11)7(14)2-4-1-6(13)5(3-12)8(4)9/h4-6,8,12-13H,1-3H2.
What are the key properties of 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one?
3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one has a molecular weight of 206.19 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-hydroxy-4-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 150887798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).