(4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate

C6H6F2O5 — CID 58225940

IUPAC(4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate
SMILESO=C(OC1COC(=O)C1O)C(F)F
InChIInChI=1S/C6H6F2O5/c7-4(8)6(11)13-2-1-12-5(10)3(2)9/h2-4,9H,1H2
InChIKeyDAWJAYAIWVUYMJ-UHFFFAOYSA-N
MW196.10 g/mol
LogP-0.92
Rot. Bonds2

About (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate

(4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate (PubChem CID 58225940) has the molecular formula C6H6F2O5 and a molecular weight of 196.10 g/mol. Its IUPAC name is (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate
PubChem CID58225940
Molecular FormulaC6H6F2O5
Molecular Weight196.10 g/mol
Exact Mass196.02
IUPAC Name(4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate
SMILESO=C(OC1COC(=O)C1O)C(F)F
InChIInChI=1S/C6H6F2O5/c7-4(8)6(11)13-2-1-12-5(10)3(2)9/h2-4,9H,1H2
InChIKeyDAWJAYAIWVUYMJ-UHFFFAOYSA-N
XLogP-0.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.10
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-fluoro-3-hydroxyoxolan-2-one
CID 131176048
(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate
CID 22082246
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
3-hydroxy-4-propan-2-yloxolan-2-one
CID 130147682
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 53362983
(2-oxooxolan-3-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225852
(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate
CID 129121598
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
CID 58225942
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one
CID 118468529
3,4,5,6-tetrahydroxyoxocan-2-one
CID 174644420

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate?
The IUPAC name of (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate (CID 58225940) is (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate.
What is the SMILES notation for (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate?
The canonical SMILES for (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate is O=C(OC1COC(=O)C1O)C(F)F.
What is the InChIKey of (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate?
The InChIKey is DAWJAYAIWVUYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O5/c7-4(8)6(11)13-2-1-12-5(10)3(2)9/h2-4,9H,1H2.
What are the key properties of (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate?
(4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate has a molecular weight of 196.10 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-oxooxolan-3-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58225940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).