(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

C21H18FNO9 — CID 11554142

IUPAC(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
SMILESC=Cc1cc(O)cc2nc(-c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(F)c3)oc12
InChIInChI=1S/C21H18FNO9/c1-2-8-5-10(24)7-12-17(8)31-19(23-12)9-3-4-13(11(22)6-9)30-21-16(27)14(25)15(26)18(32-21)20(28)29/h2-7,14-16,18,21,24-27H,1H2,(H,28,29)/t14-,15-,16+,18-,21+/m0/s1
InChIKeyNMYOEDLGRKZNAE-DQSYDGHTSA-N
MW447.37 g/mol
LogP1.25
Rot. Bonds5

About (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

(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 (PubChem CID 11554142) has the molecular formula C21H18FNO9 and a molecular weight of 447.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11554142
Molecular FormulaC21H18FNO9
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Name(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
SMILESC=Cc1cc(O)cc2nc(-c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(F)c3)oc12
InChIInChI=1S/C21H18FNO9/c1-2-8-5-10(24)7-12-17(8)31-19(23-12)9-3-4-13(11(22)6-9)30-21-16(27)14(25)15(26)18(32-21)20(28)29/h2-7,14-16,18,21,24-27H,1H2,(H,28,29)/t14-,15-,16+,18-,21+/m0/s1
InChIKeyNMYOEDLGRKZNAE-DQSYDGHTSA-N
XLogP1.25
TPSA162.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cc1cc(O)cc2nc(-c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(F)c3)oc12.
What is the InChIKey of (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?
The InChIKey is NMYOEDLGRKZNAE-DQSYDGHTSA-N. The full InChI is InChI=1S/C21H18FNO9/c1-2-8-5-10(24)7-12-17(8)31-19(23-12)9-3-4-13(11(22)6-9)30-21-16(27)14(25)15(26)18(32-21)20(28)29/h2-7,14-16,18,21,24-27H,1H2,(H,28,29)/t14-,15-,16+,18-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11554142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).