2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid

C12H17FO7 — CID 151373180

IUPAC2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid
SMILESC[C@@H]1OC(CC(=O)O)[C@@H](F)[C@H](CC(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C12H17FO7/c1-5-6(2-9(14)15)7(3-10(16)17)12(13)8(20-5)4-11(18)19/h5-8,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6-,7+,8?,12-/m0/s1
InChIKeyOQWKUQIBOZLRKG-IIPUBAESSA-N
MW292.26 g/mol
LogP0.77
Rot. Bonds6

About 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid

2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid (PubChem CID 151373180) has the molecular formula C12H17FO7 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid
PubChem CID151373180
Molecular FormulaC12H17FO7
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid
SMILESC[C@@H]1OC(CC(=O)O)[C@@H](F)[C@H](CC(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C12H17FO7/c1-5-6(2-9(14)15)7(3-10(16)17)12(13)8(20-5)4-11(18)19/h5-8,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6-,7+,8?,12-/m0/s1
InChIKeyOQWKUQIBOZLRKG-IIPUBAESSA-N
XLogP0.77
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid (CID 151373180) is 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid is C[C@@H]1OC(CC(=O)O)[C@@H](F)[C@H](CC(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid?
The InChIKey is OQWKUQIBOZLRKG-IIPUBAESSA-N. The full InChI is InChI=1S/C12H17FO7/c1-5-6(2-9(14)15)7(3-10(16)17)12(13)8(20-5)4-11(18)19/h5-8,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6-,7+,8?,12-/m0/s1.
What are the key properties of 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid?
2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid has a molecular weight of 292.26 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid is sourced from PubChem (CID 151373180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).