2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid

C19H16F2O8 — CID 126842315

IUPAC2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1C(O)[C@H]1OC(O)C(F)(F)[C@@]1(O)c1ccccc1C(=O)O
InChIInChI=1S/C19H16F2O8/c20-19(21)17(27)29-14(13(22)9-5-1-2-6-10(9)15(23)24)18(19,28)12-8-4-3-7-11(12)16(25)26/h1-8,13-14,17,22,27-28H,(H,23,24)(H,25,26)/t13?,14-,17?,18-/m1/s1
InChIKeyBCCQMIZZQJQINB-BDBCUOGTSA-N
MW410.33 g/mol
LogP1.36
Rot. Bonds5

About 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid

2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid (PubChem CID 126842315) has the molecular formula C19H16F2O8 and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
PubChem CID126842315
Molecular FormulaC19H16F2O8
Molecular Weight410.33 g/mol
Exact Mass410.08
IUPAC Name2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1C(O)[C@H]1OC(O)C(F)(F)[C@@]1(O)c1ccccc1C(=O)O
InChIInChI=1S/C19H16F2O8/c20-19(21)17(27)29-14(13(22)9-5-1-2-6-10(9)15(23)24)18(19,28)12-8-4-3-7-11(12)16(25)26/h1-8,13-14,17,22,27-28H,(H,23,24)(H,25,26)/t13?,14-,17?,18-/m1/s1
InChIKeyBCCQMIZZQJQINB-BDBCUOGTSA-N
XLogP1.36
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid (CID 126842315) is 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid is O=C(O)c1ccccc1C(O)[C@H]1OC(O)C(F)(F)[C@@]1(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The InChIKey is BCCQMIZZQJQINB-BDBCUOGTSA-N. The full InChI is InChI=1S/C19H16F2O8/c20-19(21)17(27)29-14(13(22)9-5-1-2-6-10(9)15(23)24)18(19,28)12-8-4-3-7-11(12)16(25)26/h1-8,13-14,17,22,27-28H,(H,23,24)(H,25,26)/t13?,14-,17?,18-/m1/s1.
What are the key properties of 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid has a molecular weight of 410.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 126842315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).