2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid

C8H12F2O8 — CID 118401577

IUPAC2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
SMILESO=C(O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H12F2O8/c9-7(10,6(15)16)8(17)5(14)4(13)3(12)2(1-11)18-8/h2-5,11-14,17H,1H2,(H,15,16)/t2-,3+,4+,5-,8-/m1/s1
InChIKeyGHTWVLCGILIPOL-FBAAROJDSA-N
MW274.17 g/mol
LogP-3.13
Rot. Bonds3

About 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid

2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid (PubChem CID 118401577) has the molecular formula C8H12F2O8 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
PubChem CID118401577
Molecular FormulaC8H12F2O8
Molecular Weight274.17 g/mol
Exact Mass274.05
IUPAC Name2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
SMILESO=C(O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H12F2O8/c9-7(10,6(15)16)8(17)5(14)4(13)3(12)2(1-11)18-8/h2-5,11-14,17H,1H2,(H,15,16)/t2-,3+,4+,5-,8-/m1/s1
InChIKeyGHTWVLCGILIPOL-FBAAROJDSA-N
XLogP-3.13
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.17
LogP ≤ 5-3.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid (CID 118401577) is 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid is O=C(O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid?
The InChIKey is GHTWVLCGILIPOL-FBAAROJDSA-N. The full InChI is InChI=1S/C8H12F2O8/c9-7(10,6(15)16)8(17)5(14)4(13)3(12)2(1-11)18-8/h2-5,11-14,17H,1H2,(H,15,16)/t2-,3+,4+,5-,8-/m1/s1.
What are the key properties of 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid?
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid has a molecular weight of 274.17 g/mol, XLogP of -3.13, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 118401577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).