(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

C21H17BrFNO9 — CID 136658306

IUPAC(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
SMILESC=C(Br)c1c(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc2oc(-c3ccc(O)cc3F)nc12
InChIInChI=1S/C21H17BrFNO9/c1-7(22)13-11(32-21-17(28)15(26)16(27)18(33-21)20(29)30)4-5-12-14(13)24-19(31-12)9-3-2-8(25)6-10(9)23/h2-6,15-18,21,25-28H,1H2,(H,29,30)/t15-,16-,17+,18-,21?/m0/s1
InChIKeyBZPJXSBJIMABSR-KHYATNAISA-N
MW526.27 g/mol
LogP1.98
Rot. Bonds5

About (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

(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 (PubChem CID 136658306) has the molecular formula C21H17BrFNO9 and a molecular weight of 526.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136658306
Molecular FormulaC21H17BrFNO9
Molecular Weight526.27 g/mol
Exact Mass525.01
IUPAC Name(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
SMILESC=C(Br)c1c(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc2oc(-c3ccc(O)cc3F)nc12
InChIInChI=1S/C21H17BrFNO9/c1-7(22)13-11(32-21-17(28)15(26)16(27)18(33-21)20(29)30)4-5-12-14(13)24-19(31-12)9-3-2-8(25)6-10(9)23/h2-6,15-18,21,25-28H,1H2,(H,29,30)/t15-,16-,17+,18-,21?/m0/s1
InChIKeyBZPJXSBJIMABSR-KHYATNAISA-N
XLogP1.98
TPSA162.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.27
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(Br)c1c(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc2oc(-c3ccc(O)cc3F)nc12.
What is the InChIKey of (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?
The InChIKey is BZPJXSBJIMABSR-KHYATNAISA-N. The full InChI is InChI=1S/C21H17BrFNO9/c1-7(22)13-11(32-21-17(28)15(26)16(27)18(33-21)20(29)30)4-5-12-14(13)24-19(31-12)9-3-2-8(25)6-10(9)23/h2-6,15-18,21,25-28H,1H2,(H,29,30)/t15-,16-,17+,18-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.27 g/mol, XLogP of 1.98, 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)-6-[[4-(1-bromoethenyl)-2-(2-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 136658306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).