(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C19H16F2O9 — CID 139024958

IUPAC(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)ccc1O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O
InChIInChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)/t13?,14-,15?,16?,19-/m1/s1
InChIKeyRBZXVQOCMCPTHC-SZFWPVQUSA-N
MW426.32 g/mol
LogP0.60
Rot. Bonds5

About (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 139024958) has the molecular formula C19H16F2O9 and a molecular weight of 426.32 g/mol. Its IUPAC name is (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID139024958
Molecular FormulaC19H16F2O9
Molecular Weight426.32 g/mol
Exact Mass426.08
IUPAC Name(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)ccc1O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O
InChIInChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)/t13?,14-,15?,16?,19-/m1/s1
InChIKeyRBZXVQOCMCPTHC-SZFWPVQUSA-N
XLogP0.60
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid
CID 11763391
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933
(2S,3S,4S,5R)-6-[[4-(1-bromoethenyl)-2-(2-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 136658306
5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 158262116
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R,6S)-6-[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11554142

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 139024958) is (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O.
What is the InChIKey of (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RBZXVQOCMCPTHC-SZFWPVQUSA-N. The full InChI is InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)/t13?,14-,15?,16?,19-/m1/s1.
What are the key properties of (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 426.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 139024958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).